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PUBCHEM-ZINC06269723

 MMsINC code: MMs03650411
Type: Neutral
Formula: C23H23N3O
SMILES:   O(c1cc2c([nH]c(-c3ncccc3)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C23H23N3O/c24-14-6-4-10-19-20-16-18(27-17-8-2-1-3-9-17)12-13-21(20)26-23(19)22-11-5-7-15-25-22/h1-3,5,7-9,11-13,15-16,26H,4,6,10,14,24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -4.69326  SlogP: 5.30357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922966  Sterimol/B1: 2.44937  Sterimol/B2: 5.47028  Sterimol/B3: 5.83387
  Sterimol/B4: 6.56313  Sterimol/L: 17.1364 
 
 Surface and Volume Properties
  Accessible surface: 663.61  Positive charged surface: 433.653  Negative charged surface: 226.048  Volume: 365
  Hydrophobic surface: 565.678  Hydrophilic surface: 97.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03650412
PUBCHEM-ZINC06269723