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CHEMBLOCK-ZINC01430286

 MMsINC code: MMs00523399
Type: Neutral
Formula: C21H17N3O
SMILES:   Oc1ccc2c(cccc2)c1C1n2nc(cc2-c2c(N1)cccc2)C
InChI:   InChI=1/C21H17N3O/c1-13-12-18-16-8-4-5-9-17(16)22-21(24(18)23-13)20-15-7-3-2-6-14(15)10-11-19(20)25/h2-12,21-22,25H,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=148.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -5.53336  SlogP: 4.78522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180152  Sterimol/B1: 2.29386  Sterimol/B2: 3.1246  Sterimol/B3: 4.56535
  Sterimol/B4: 8.62426  Sterimol/L: 14.6007 
 
 Surface and Volume Properties
  Accessible surface: 538.804  Positive charged surface: 310.227  Negative charged surface: 220.923  Volume: 314.875
  Hydrophobic surface: 490.514  Hydrophilic surface: 48.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.