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OTAVA-ZINC06143433

 MMsINC code: MMs02605808
Type: Ionized
Formula: C30H34N3O+
SMILES:   Oc1c2c(nc(C)c1CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c(cc(c2)C)C
InChI:   InChI=1/C30H33N3O/c1-21-18-22(2)28-26(19-21)30(34)27(23(3)31-28)20-32-14-16-33(17-15-32)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,18-19,29H,14-17,20H2,1-3H3,(H,31,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.622 g/mol  logS: -5.98884  SlogP: 4.71766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10138  Sterimol/B1: 3.21746  Sterimol/B2: 4.73985  Sterimol/B3: 5.93448
  Sterimol/B4: 7.32304  Sterimol/L: 20.0652 
 
 Surface and Volume Properties
  Accessible surface: 787.765  Positive charged surface: 524.044  Negative charged surface: 258.474  Volume: 479.625
  Hydrophobic surface: 732.095  Hydrophilic surface: 55.67
 
 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:


MMs02605807
OTAVA-ZINC06143433