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PUBCHEM-ZINC06267030

MMsINC code: MMs03648202

Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CN1CCC(Nc2ccc(cc2)C)CC1
InChI:   InChI=1/C27H32N2O2/c1-21-8-11-24(12-9-21)28-25-14-16-29(17-15-25)19-23-10-13-26(30-2)27(18-23)31-20-22-6-4-3-5-7-22/h3-13,18,25,28H,14-17,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.74209  SlogP: 6.19192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894887  Sterimol/B1: 4.06751  Sterimol/B2: 4.11703  Sterimol/B3: 4.64395
  Sterimol/B4: 9.417  Sterimol/L: 17.9211 
 
 Surface and Volume Properties
  Accessible surface: 778.579  Positive charged surface: 536.909  Negative charged surface: 241.671  Volume: 432.625
  Hydrophobic surface: 740.478  Hydrophilic surface: 38.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03648203
PUBCHEM-ZINC06267030