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CHEMBRIDGE-ZINC02880651

 MMsINC code: MMs00733654
Type: Neutral
Formula: C23H24N2O3
SMILES:   OC1(c2c(N(CCCC#N)C1=O)cccc2)CC(=O)c1ccc(cc1)CCC
InChI:   InChI=1/C23H24N2O3/c1-2-7-17-10-12-18(13-11-17)21(26)16-23(28)19-8-3-4-9-20(19)25(22(23)27)15-6-5-14-24/h3-4,8-13,28H,2,5-7,15-16H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.34743  SlogP: 4.06155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416186  Sterimol/B1: 3.0312  Sterimol/B2: 4.45658  Sterimol/B3: 5.19935
  Sterimol/B4: 6.49235  Sterimol/L: 20.7919 
 
 Surface and Volume Properties
  Accessible surface: 674.348  Positive charged surface: 419.799  Negative charged surface: 254.55  Volume: 374.875
  Hydrophobic surface: 499.69  Hydrophilic surface: 174.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.