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OTAVA-ZINC06142335

 MMsINC code: MMs02605296
Type: Neutral
Formula: C31H40N2
SMILES:   N12C(C(c3c1cccc3)(C)C)=C(CCC2)\C=C/C=N/c1cc(cc(c1)C(C)(C)C)C
(C)(C)C
InChI:   InChI=1/C31H40N2/c1-29(2,3)23-19-24(30(4,5)6)21-25(20-23)32-17-11-13-22-14-12-18-33-27-16-10-9-15-26(27)31(7,8)28(22)33/h9-11,13,15-17,19-21H,12,14,18H2,1-8H3/b13-11-,32-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.675 g/mol  logS: -9.20935  SlogP: 8.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166505  Sterimol/B1: 3.68876  Sterimol/B2: 3.88683  Sterimol/B3: 6.79385
  Sterimol/B4: 7.59079  Sterimol/L: 17.046 
 
 Surface and Volume Properties
  Accessible surface: 744.314  Positive charged surface: 500.747  Negative charged surface: 243.566  Volume: 487
  Hydrophobic surface: 600.426  Hydrophilic surface: 143.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.