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CHEMDIV-ZINC06795275

 MMsINC code: MMs01025050
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1CNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)CC
InChI:   InChI=1/C20H24N4O3/c1-3-16(20(26)21-12-14-7-6-10-27-14)24-17-9-5-4-8-15(17)19-22-18(25)11-13(2)23(19)24/h4-5,8-9,11,14,16H,3,6-7,10,12H2,1-2H3,(H,21,26)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=142.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.98247  SlogP: 1.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132069  Sterimol/B1: 2.42255  Sterimol/B2: 5.69291  Sterimol/B3: 6.1048
  Sterimol/B4: 6.68361  Sterimol/L: 16.223 
 
 Surface and Volume Properties
  Accessible surface: 626.644  Positive charged surface: 400.164  Negative charged surface: 226.48  Volume: 351.875
  Hydrophobic surface: 489.31  Hydrophilic surface: 137.334
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.