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ANALYTICONDISCOVERY-ZINC08254007

 MMsINC code: MMs00038619
Type: Ionized
Formula: C28H35N6O3+
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1
cc(O)ccc1
InChI:   InChI=1/C28H34N6O3/c1-37-27-8-3-2-7-26(27)31-11-13-32(14-12-31)28(36)24-18-33-10-9-20(24)15-22(33)17-34-19-25(29-30-34)21-5-4-6-23(35)16-21/h2-8,16,19-20,22,24,35H,9-15,17-18H2,1H3/p+1/t20-,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.627 g/mol  logS: -3.6635  SlogP: 1.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687182  Sterimol/B1: 3.19714  Sterimol/B2: 5.29554  Sterimol/B3: 5.90499
  Sterimol/B4: 6.90718  Sterimol/L: 21.9113 
 
 Surface and Volume Properties
  Accessible surface: 800.452  Positive charged surface: 567.319  Negative charged surface: 233.133  Volume: 492.625
  Hydrophobic surface: 656.502  Hydrophilic surface: 143.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00038618
ANALYTICONDISCOVERY-ZINC08254007