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OTAVA-ZINC06143149

 MMsINC code: MMs02605566
Type: Neutral
Formula: C31H46N2O2
SMILES:   O(CCCC(=O)N1CCN(CC1)Cc1ccccc1)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C31H46N2O2/c1-7-30(3,4)26-16-17-28(27(23-26)31(5,6)8-2)35-22-12-15-29(34)33-20-18-32(19-21-33)24-25-13-10-9-11-14-25/h9-11,13-14,16-17,23H,7-8,12,15,18-22,24H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.721 g/mol  logS: -8.15631  SlogP: 6.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279753  Sterimol/B1: 2.52362  Sterimol/B2: 3.40979  Sterimol/B3: 4.05576
  Sterimol/B4: 11.123  Sterimol/L: 22.0078 
 
 Surface and Volume Properties
  Accessible surface: 860.783  Positive charged surface: 612.74  Negative charged surface: 248.044  Volume: 520.375
  Hydrophobic surface: 717.456  Hydrophilic surface: 143.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02605567
OTAVA-ZINC06143149