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NCID-ZINC01574907

 MMsINC code: MMs02233894
Type: Neutral
Formula: C23H24ClN3O4
SMILES:   Clc1ccc(cc1)-c1n(C)c(-c2ccccc2)c(COC(=O)NC)c1COC(=O)NC
InChI:   InChI=1/C23H24ClN3O4/c1-25-22(28)30-13-18-19(14-31-23(29)26-2)21(16-9-11-17(24)12-10-16)27(3)20(18)15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.915 g/mol  logS: -5.69266  SlogP: 5.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175742  Sterimol/B1: 2.48193  Sterimol/B2: 2.48982  Sterimol/B3: 6.28092
  Sterimol/B4: 9.78477  Sterimol/L: 16.0515 
 
 Surface and Volume Properties
  Accessible surface: 745.503  Positive charged surface: 478.041  Negative charged surface: 267.462  Volume: 411.5
  Hydrophobic surface: 598.027  Hydrophilic surface: 147.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.