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COMGENEX-ZINC04798500

 MMsINC code: MMs01162670
Type: Neutral
Formula: C19H32N4O
SMILES:   O=C(N1Cc2c(nc(nc2N(CC)C)C)CC1)C(CCCC)CC
InChI:   InChI=1/C19H32N4O/c1-6-9-10-15(7-2)19(24)23-12-11-17-16(13-23)18(22(5)8-3)21-14(4)20-17/h15H,6-13H2,1-5H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=79.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.492 g/mol  logS: -3.69462  SlogP: 3.60859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985957  Sterimol/B1: 2.38808  Sterimol/B2: 5.38325  Sterimol/B3: 5.45066
  Sterimol/B4: 6.26276  Sterimol/L: 17.0221 
 
 Surface and Volume Properties
  Accessible surface: 642.051  Positive charged surface: 491.629  Negative charged surface: 150.422  Volume: 356
  Hydrophobic surface: 522.034  Hydrophilic surface: 120.017
 
 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.