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IBS-ZINC02361018

 MMsINC code: MMs01843206
Type: Neutral
Formula: C24H31NO
SMILES:   O=C(NC(CCCC)c1ccccc1)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C24H31NO/c1-2-3-18-22(19-12-6-4-7-13-19)25-24(26)23(21-16-10-11-17-21)20-14-8-5-9-15-20/h4-9,12-15,21-23H,2-3,10-11,16-18H2,1H3,(H,25,26)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.518 g/mol  logS: -7.08041  SlogP: 6.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217856  Sterimol/B1: 2.21573  Sterimol/B2: 3.57487  Sterimol/B3: 5.87226
  Sterimol/B4: 10.8997  Sterimol/L: 13.6617 
 
 Surface and Volume Properties
  Accessible surface: 651.013  Positive charged surface: 434.552  Negative charged surface: 216.462  Volume: 380
  Hydrophobic surface: 613.184  Hydrophilic surface: 37.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.