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OTAVA-ZINC06143434

 MMsINC code: MMs02605810
Type: Ionized
Formula: C30H35N3O+2
SMILES:   Oc1c2c(nc(C)c1C[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c(C)c(c
c2)C
InChI:   InChI=1/C30H33N3O/c1-21-14-15-26-28(22(21)2)31-23(3)27(30(26)34)20-32-16-18-33(19-17-32)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,29H,16-20H2,1-3H3,(H,31,34)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.63 g/mol  logS: -5.96445  SlogP: 3.30056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780558  Sterimol/B1: 3.48069  Sterimol/B2: 4.90731  Sterimol/B3: 5.38255
  Sterimol/B4: 7.20815  Sterimol/L: 20.3572 
 
 Surface and Volume Properties
  Accessible surface: 773.516  Positive charged surface: 518.123  Negative charged surface: 250.565  Volume: 481.875
  Hydrophobic surface: 709.364  Hydrophilic surface: 64.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02605809
OTAVA-ZINC06143434