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OTAVA-ZINC06143431

 MMsINC code: MMs02605804
Type: Ionized
Formula: C30H34N3O+
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C30H33N3O/c1-3-23-14-15-28-26(20-23)30(34)27(22(2)31-28)21-32-16-18-33(19-17-32)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,29H,3,16-19,21H2,1-2H3,(H,31,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.622 g/mol  logS: -6.34359  SlogP: 4.66319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135858  Sterimol/B1: 2.559  Sterimol/B2: 4.49208  Sterimol/B3: 6.49159
  Sterimol/B4: 9.66905  Sterimol/L: 19.0049 
 
 Surface and Volume Properties
  Accessible surface: 792.978  Positive charged surface: 520.96  Negative charged surface: 266.059  Volume: 474.5
  Hydrophobic surface: 724.719  Hydrophilic surface: 68.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02605803
OTAVA-ZINC06143431