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CHEMDIV-ZINC04792788

 MMsINC code: MMs00956593
Type: Neutral
Formula: C27H32N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H32N4O3/c1-29-18-22(19-8-5-6-11-23(19)29)25-24(20-9-3-4-10-21(20)27(33)30(25)2)26(32)28-12-7-13-31-14-16-34-17-15-31/h3-6,8-11,18,24-25H,7,12-17H2,1-2H3,(H,28,32)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.578 g/mol  logS: -3.99897  SlogP: 3.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110337  Sterimol/B1: 4.35559  Sterimol/B2: 5.23705  Sterimol/B3: 6.40906
  Sterimol/B4: 6.93201  Sterimol/L: 20.0138 
 
 Surface and Volume Properties
  Accessible surface: 774.017  Positive charged surface: 575.635  Negative charged surface: 194.202  Volume: 454.75
  Hydrophobic surface: 702.005  Hydrophilic surface: 72.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956594
CHEMDIV-ZINC04792788