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CHEMBLOCK-ZINC02513591

 MMsINC code: MMs00532738
Type: Neutral
Formula: C22H23N3O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2nc3c(cc2)cccc3)cc1
InChI:   InChI=1/C22H23N3O/c1-15-19(20-13-18(26-2)9-10-22(20)24-15)11-12-23-14-17-8-7-16-5-3-4-6-21(16)25-17/h3-10,13,23-24H,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.34988  SlogP: 4.63179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233731  Sterimol/B1: 2.19638  Sterimol/B2: 2.5131  Sterimol/B3: 3.79171
  Sterimol/B4: 10.2686  Sterimol/L: 18.5446 
 
 Surface and Volume Properties
  Accessible surface: 656.661  Positive charged surface: 436.997  Negative charged surface: 209.547  Volume: 353.5
  Hydrophobic surface: 578.965  Hydrophilic surface: 77.696
 
 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


MMs00532739
CHEMBLOCK-ZINC02513591