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OTAVA-ZINC06143432

 MMsINC code: MMs02605805
Type: Neutral
Formula: C29H31N3O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C29H31N3O/c1-21-13-14-27-25(19-21)29(33)26(22(2)30-27)20-31-15-17-32(18-16-31)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,28H,15-18,20H2,1-2H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.587 g/mol  logS: -5.85276  SlogP: 5.82634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116506  Sterimol/B1: 2.52243  Sterimol/B2: 3.96376  Sterimol/B3: 6.82188
  Sterimol/B4: 7.32396  Sterimol/L: 19.244 
 
 Surface and Volume Properties
  Accessible surface: 738.908  Positive charged surface: 474.615  Negative charged surface: 259.139  Volume: 447.5
  Hydrophobic surface: 682.243  Hydrophilic surface: 56.665
 
 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


MMs02605806
OTAVA-ZINC06143432