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CHEMBRIDGE-ZINC01075745

 MMsINC code: MMs00658972
Type: Neutral
Formula: C23H25NO3
SMILES:   OC1(c2c(N(C(C)C)C1=O)cccc2)CC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C23H25NO3/c1-15(2)24-20-10-6-5-9-19(20)23(27,22(24)26)14-21(25)18-12-11-16-7-3-4-8-17(16)13-18/h5-6,9-13,15,27H,3-4,7-8,14H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=88.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.91267  SlogP: 4.09244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716335  Sterimol/B1: 2.32054  Sterimol/B2: 3.8117  Sterimol/B3: 4.4237
  Sterimol/B4: 8.74673  Sterimol/L: 17.0325 
 
 Surface and Volume Properties
  Accessible surface: 628.741  Positive charged surface: 401.238  Negative charged surface: 227.503  Volume: 359.25
  Hydrophobic surface: 526.847  Hydrophilic surface: 101.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.