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ANALYTICONDISCOVERY-ZINC08254007

 MMsINC code: MMs00038618
Type: Neutral
Formula: C28H34N6O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1cc(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/t20-,22+,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.619 g/mol  logS: -3.68789  SlogP: 2.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114318  Sterimol/B1: 2.67284  Sterimol/B2: 3.086  Sterimol/B3: 5.08136
  Sterimol/B4: 13.0743  Sterimol/L: 15.8127 
 
 Surface and Volume Properties
  Accessible surface: 750.081  Positive charged surface: 530.897  Negative charged surface: 219.185  Volume: 481.625
  Hydrophobic surface: 617.574  Hydrophilic surface: 132.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00038619
ANALYTICONDISCOVERY-ZINC08254007