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OTAVA-ZINC06143433

 MMsINC code: MMs02605807
Type: Neutral
Formula: C30H33N3O
SMILES:   Oc1c2c(nc(C)c1CN1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.614 g/mol  logS: -6.01323  SlogP: 6.13476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863982  Sterimol/B1: 3.14682  Sterimol/B2: 3.89683  Sterimol/B3: 5.08495
  Sterimol/B4: 8.79435  Sterimol/L: 18.7459 
 
 Surface and Volume Properties
  Accessible surface: 765.291  Positive charged surface: 500.477  Negative charged surface: 260.065  Volume: 465.875
  Hydrophobic surface: 725.166  Hydrophilic surface: 40.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02605808
OTAVA-ZINC06143433