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CHEMDIV-ZINC02466527

 MMsINC code: MMs00878393
Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1cc(NC(=O)C2C3N(CCc4c3cccc4)C(=O)c3c2cccc3)ccc1
InChI:   InChI=1/C24H19ClN2O2/c25-16-7-5-8-17(14-16)26-23(28)21-19-10-3-4-11-20(19)24(29)27-13-12-15-6-1-2-9-18(15)22(21)27/h1-11,14,21-22H,12-13H2,(H,26,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -6.16594  SlogP: 4.91097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144232  Sterimol/B1: 2.37928  Sterimol/B2: 2.70702  Sterimol/B3: 5.42698
  Sterimol/B4: 10.7906  Sterimol/L: 14.7612 
 
 Surface and Volume Properties
  Accessible surface: 630.98  Positive charged surface: 316.799  Negative charged surface: 314.18  Volume: 371.75
  Hydrophobic surface: 573.238  Hydrophilic surface: 57.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.