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OTAVA-ZINC06143431

 MMsINC code: MMs02605803
Type: Neutral
Formula: C30H33N3O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.614 g/mol  logS: -6.36798  SlogP: 6.08029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130289  Sterimol/B1: 2.05874  Sterimol/B2: 4.14435  Sterimol/B3: 7.0833
  Sterimol/B4: 7.7353  Sterimol/L: 19.3314 
 
 Surface and Volume Properties
  Accessible surface: 761.958  Positive charged surface: 503.024  Negative charged surface: 254.316  Volume: 465.25
  Hydrophobic surface: 682.242  Hydrophilic surface: 79.716
 
 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


MMs02605804
OTAVA-ZINC06143431