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PUBCHEM-ZINC03687338

 MMsINC code: MMs03041960
Type: Neutral
Formula: C26H28N2O
SMILES:   O(CC)c1cc2c([nH]c(-c3ccccc3-c3ccccc3)c2CCCCN)cc1
InChI:   InChI=1/C26H28N2O/c1-2-29-20-15-16-25-24(18-20)23(14-8-9-17-27)26(28-25)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-7,10-13,15-16,18,28H,2,8-9,14,17,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.00386  SlogP: 6.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247434  Sterimol/B1: 5.31506  Sterimol/B2: 5.73832  Sterimol/B3: 6.31403
  Sterimol/B4: 6.66309  Sterimol/L: 17.0515 
 
 Surface and Volume Properties
  Accessible surface: 691.424  Positive charged surface: 473.918  Negative charged surface: 212.778  Volume: 405
  Hydrophobic surface: 576.534  Hydrophilic surface: 114.89
 
 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


MMs03041961
PUBCHEM-ZINC03687338