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PUBCHEM-ZINC02928821

 MMsINC code: MMs02961200
Type: Ionized
Formula: C31H35N2O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C[NH+]1C2CCCc3c2n(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/p+1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.633 g/mol  logS: -6.61727  SlogP: 6.29819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707301  Sterimol/B1: 2.46369  Sterimol/B2: 4.14396  Sterimol/B3: 5.79617
  Sterimol/B4: 8.25718  Sterimol/L: 22.7481 
 
 Surface and Volume Properties
  Accessible surface: 810.412  Positive charged surface: 573.61  Negative charged surface: 230.974  Volume: 488.125
  Hydrophobic surface: 788.408  Hydrophilic surface: 22.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02961199
PUBCHEM-ZINC02928821