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PUBCHEM-ZINC02928819

 MMsINC code: MMs02961196
Type: Neutral
Formula: C31H34N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CN1C2CCCc3c2n(CCC1)c1c3cc(cc1)C
InChI:   InChI=1/C31H34N2O2/c1-22-12-14-27-26(18-22)25-10-6-11-28-31(25)33(27)17-7-16-32(28)20-24-13-15-29(30(19-24)34-2)35-21-23-8-4-3-5-9-23/h3-5,8-9,12-15,18-19,28H,6-7,10-11,16-17,20-21H2,1-2H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.625 g/mol  logS: -6.64166  SlogP: 7.71529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105082  Sterimol/B1: 2.4794  Sterimol/B2: 4.38625  Sterimol/B3: 5.13647
  Sterimol/B4: 9.09676  Sterimol/L: 21.7876 
 
 Surface and Volume Properties
  Accessible surface: 800.51  Positive charged surface: 546.81  Negative charged surface: 247.792  Volume: 475.625
  Hydrophobic surface: 776.661  Hydrophilic surface: 23.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02961197
PUBCHEM-ZINC02928819