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PUBCHEM-ZINC03688162

 MMsINC code: MMs03042538
Type: Neutral
Formula: C21H23N3O
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2)C#N)c1CCCCN
InChI:   InChI=1/C21H23N3O/c1-14-6-5-8-17(21(14)25-2)20-16(7-3-4-11-22)18-12-15(13-23)9-10-19(18)24-20/h5-6,8-10,12,24H,3-4,7,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.76167  SlogP: 4.30497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170349  Sterimol/B1: 3.6239  Sterimol/B2: 4.4955  Sterimol/B3: 4.90627
  Sterimol/B4: 8.64593  Sterimol/L: 15.9257 
 
 Surface and Volume Properties
  Accessible surface: 617.843  Positive charged surface: 418.4  Negative charged surface: 196.055  Volume: 348.75
  Hydrophobic surface: 446.179  Hydrophilic surface: 171.664
 
 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


MMs03042539
PUBCHEM-ZINC03688162