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COMGENEX-ZINC06696552

 MMsINC code: MMs01188328
Type: Neutral
Formula: C20H28N4O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1ccccc1C)C(=O)NCC
InChI:   InChI=1/C20H28N4O2/c1-3-21-20(25)24(14-18-9-6-12-26-18)15-19-22-10-11-23(19)13-17-8-5-4-7-16(17)2/h4-5,7-8,10-11,18H,3,6,9,12-15H2,1-2H3,(H,21,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=59.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.86034  SlogP: 3.48312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111139  Sterimol/B1: 3.55957  Sterimol/B2: 3.96958  Sterimol/B3: 4.6505
  Sterimol/B4: 8.01898  Sterimol/L: 16.2971 
 
 Surface and Volume Properties
  Accessible surface: 630.709  Positive charged surface: 458.945  Negative charged surface: 171.764  Volume: 362.625
  Hydrophobic surface: 540.937  Hydrophilic surface: 89.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.