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ASINEX-ZINC04885982

 MMsINC code: MMs00394171
Type: Neutral
Formula: C21H32N2O
SMILES:   O=C(NC1CC2N(C(C1)CC2)C1CC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H32N2O/c24-20(21-10-13-5-14(11-21)7-15(6-13)12-21)22-16-8-18-3-4-19(9-16)23(18)17-1-2-17/h13-19H,1-12H2,(H,22,24)/t13-,14+,15-,16-,18+,19-,21-

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Potential Energy
Epot(MMFF94)=160.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -4.71601  SlogP: 3.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121677  Sterimol/B1: 2.88426  Sterimol/B2: 2.89768  Sterimol/B3: 4.65815
  Sterimol/B4: 5.76936  Sterimol/L: 15.16 
 
 Surface and Volume Properties
  Accessible surface: 553.875  Positive charged surface: 428.968  Negative charged surface: 124.906  Volume: 335.5
  Hydrophobic surface: 493.658  Hydrophilic surface: 60.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00394172
ASINEX-ZINC04885982