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ENAMINE-ZINC05559885

 MMsINC code: MMs01622963
Type: Neutral
Formula: C18H24N4O2
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)NNC(=O)Nc1ccccc1
InChI:   InChI=1/C18H24N4O2/c23-16(19-15-4-2-1-3-5-15)21-22-17(24)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H2,19,21,23)(H2,20,22,24)/t12-,13+,14-,18-

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Potential Energy
Epot(MMFF94)=66.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -4.38038  SlogP: 2.9911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466238  Sterimol/B1: 3.63292  Sterimol/B2: 3.89424  Sterimol/B3: 3.92983
  Sterimol/B4: 3.9736  Sterimol/L: 18.1853 
 
 Surface and Volume Properties
  Accessible surface: 562.548  Positive charged surface: 388.011  Negative charged surface: 174.537  Volume: 313
  Hydrophobic surface: 443.973  Hydrophilic surface: 118.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.