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CHEMBRIDGE-ZINC02848239

 MMsINC code: MMs00726483
Type: Neutral
Formula: C24H25NO
SMILES:   O=C(NC(C)c1cc2CCCCc2cc1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H25NO/c1-17(20-14-13-18-7-2-3-9-21(18)15-20)25-24(26)16-22-11-6-10-19-8-4-5-12-23(19)22/h4-6,8,10-15,17H,2-3,7,9,16H2,1H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.47 g/mol  logS: -7.44171  SlogP: 5.23391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584211  Sterimol/B1: 2.48404  Sterimol/B2: 2.73952  Sterimol/B3: 5.17978
  Sterimol/B4: 7.33223  Sterimol/L: 18.9451 
 
 Surface and Volume Properties
  Accessible surface: 633.051  Positive charged surface: 400.754  Negative charged surface: 223.905  Volume: 359.5
  Hydrophobic surface: 585.684  Hydrophilic surface: 47.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.