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CHEMDIV-ZINC04920584

 MMsINC code: MMs00967599
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CCC)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C23H25ClN2O3/c1-4-11-26(17-8-5-15(6-9-17)14(2)3)21(27)13-19-18-12-16(24)7-10-20(18)25-22(19)23(28)29/h5-10,12,14,25H,4,11,13H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -6.4902  SlogP: 5.62857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166679  Sterimol/B1: 2.36319  Sterimol/B2: 4.37959  Sterimol/B3: 6.99166
  Sterimol/B4: 9.89181  Sterimol/L: 16.8314 
 
 Surface and Volume Properties
  Accessible surface: 694.333  Positive charged surface: 400.614  Negative charged surface: 290.419  Volume: 396.75
  Hydrophobic surface: 508.371  Hydrophilic surface: 185.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs00967600
CHEMDIV-ZINC04920584