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PUBCHEM-ZINC06045680

 MMsINC code: MMs03512212
Type: Neutral
Formula: C23H23N3
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1ncccc1
InChI:   InChI=1/C23H23N3/c24-14-6-4-10-19-20-16-18(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)=76.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.458 g/mol  logS: -5.33693  SlogP: 5.17827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438973  Sterimol/B1: 3.1291  Sterimol/B2: 3.43996  Sterimol/B3: 6.09252
  Sterimol/B4: 6.57341  Sterimol/L: 17.4284 
 
 Surface and Volume Properties
  Accessible surface: 646.324  Positive charged surface: 396.677  Negative charged surface: 233.856  Volume: 354.5
  Hydrophobic surface: 549.621  Hydrophilic surface: 96.703
 
 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


MMs03512213
PUBCHEM-ZINC06045680