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ENAMINE-ZINC03406570

 MMsINC code: MMs01423159
Type: Neutral
Formula: C23H20Cl2N2O
SMILES:   Clc1cc(NC(=O)C(N2CCCc3c2cccc3)c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C23H20Cl2N2O/c24-18-13-19(25)15-20(14-18)26-23(28)22(17-8-2-1-3-9-17)27-12-6-10-16-7-4-5-11-21(16)27/h1-5,7-9,11,13-15,22H,6,10,12H2,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.332 g/mol  logS: -6.93084  SlogP: 6.22147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162962  Sterimol/B1: 2.56347  Sterimol/B2: 3.71466  Sterimol/B3: 5.66451
  Sterimol/B4: 11.2275  Sterimol/L: 15.1755 
 
 Surface and Volume Properties
  Accessible surface: 652.539  Positive charged surface: 319.995  Negative charged surface: 332.544  Volume: 374.5
  Hydrophobic surface: 629.979  Hydrophilic surface: 22.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.