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COMGENEX-ZINC04606788

 MMsINC code: MMs01151647
Type: Neutral
Formula: C20H32N4O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCCC2)C)CC1)C(CCCC)CC
InChI:   InChI=1/C20H32N4O/c1-4-6-9-16(5-2)20(25)24-13-10-18-17(14-24)19(22-15(3)21-18)23-11-7-8-12-23/h16H,4-14H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.503 g/mol  logS: -3.91979  SlogP: 3.75269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886775  Sterimol/B1: 2.46165  Sterimol/B2: 5.1164  Sterimol/B3: 5.7259
  Sterimol/B4: 6.19582  Sterimol/L: 17.8074 
 
 Surface and Volume Properties
  Accessible surface: 649.128  Positive charged surface: 498.105  Negative charged surface: 151.023  Volume: 363
  Hydrophobic surface: 542.741  Hydrophilic surface: 106.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.