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PUBCHEM-ZINC06389175

 MMsINC code: MMs03701694
Type: Neutral
Formula: C25H27N3O2
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3ccc(OC)nc3)c2CCCCN)cc1
InChI:   InChI=1/C25H27N3O2/c1-29-24-13-10-19(16-27-24)25-21(9-5-6-14-26)22-15-20(11-12-23(22)28-25)30-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,28H,5-6,9,14,17,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.12167  SlogP: 5.36527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472627  Sterimol/B1: 2.95943  Sterimol/B2: 3.69825  Sterimol/B3: 4.5445
  Sterimol/B4: 9.28285  Sterimol/L: 21.7828 
 
 Surface and Volume Properties
  Accessible surface: 747.077  Positive charged surface: 525.737  Negative charged surface: 216.983  Volume: 410.25
  Hydrophobic surface: 623.159  Hydrophilic surface: 123.918
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03701695
PUBCHEM-ZINC06389175