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CHEMDIV-ZINC02502106

 MMsINC code: MMs00882650
Type: Tautomer
Formula: C22H23ClN2O3
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23ClN2O3/c1-14-4-6-15(7-5-14)19-18(20(26)16-8-10-17(23)11-9-16)21(27)22(28)25(19)13-12-24(2)3/h4-11,19,26H,12-13H2,1-3H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -4.9687  SlogP: 3.72722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228411  Sterimol/B1: 2.11628  Sterimol/B2: 2.83253  Sterimol/B3: 6.07522
  Sterimol/B4: 9.85291  Sterimol/L: 14.8332 
 
 Surface and Volume Properties
  Accessible surface: 618.133  Positive charged surface: 389.73  Negative charged surface: 228.403  Volume: 378.75
  Hydrophobic surface: 497.245  Hydrophilic surface: 120.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00882647
CHEMDIV-ZINC02502106