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OTAVA-ZINC06143149

 MMsINC code: MMs02605567
Type: Ionized
Formula: C31H47N2O2+
SMILES:   O(CCCC(=O)N1CC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.729 g/mol  logS: -8.13192  SlogP: 5.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286406  Sterimol/B1: 2.54035  Sterimol/B2: 3.44085  Sterimol/B3: 4.18142
  Sterimol/B4: 11.0371  Sterimol/L: 22.4651 
 
 Surface and Volume Properties
  Accessible surface: 876.453  Positive charged surface: 645.763  Negative charged surface: 230.689  Volume: 534.25
  Hydrophobic surface: 732.487  Hydrophilic surface: 143.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02605566
OTAVA-ZINC06143149