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CHEMBLOCK-ZINC04087732

 MMsINC code: MMs00542141
Type: Neutral
Formula: C20H22N2O2
SMILES:   OC(=O)c1cn(nc1C12CC3CC(C1)CC(C2)C3)-c1ccccc1
InChI:   InChI=1/C20H22N2O2/c23-19(24)17-12-22(16-4-2-1-3-5-16)21-18(17)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11H2,(H,23,24)/t13-,14+,15-,20-

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Potential Energy
Epot(MMFF94)=87.2234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.21209  SlogP: 4.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777733  Sterimol/B1: 3.41784  Sterimol/B2: 3.67604  Sterimol/B3: 3.67739
  Sterimol/B4: 7.40114  Sterimol/L: 15.406 
 
 Surface and Volume Properties
  Accessible surface: 542.33  Positive charged surface: 351.101  Negative charged surface: 191.228  Volume: 314.5
  Hydrophobic surface: 448.985  Hydrophilic surface: 93.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00542142
CHEMBLOCK-ZINC04087732