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ANALYTICONDISCOVERY-ZINC03840461

 MMsINC code: MMs00027259
Type: Neutral
Formula: C25H21ClN4O3
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1
InChI:   InChI=1/C25H21ClN4O3/c26-18-6-3-15(4-7-18)16-5-8-21-20(12-16)25(33)30-11-9-19(13-22(30)24(32)29-21)28-23(31)17-2-1-10-27-14-17/h1-8,10,12,14,19,22H,9,11,13H2,(H,28,31)(H,29,32)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.921 g/mol  logS: -6.17133  SlogP: 3.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471896  Sterimol/B1: 3.86667  Sterimol/B2: 4.43938  Sterimol/B3: 4.45949
  Sterimol/B4: 5.4802  Sterimol/L: 23.0552 
 
 Surface and Volume Properties
  Accessible surface: 714.26  Positive charged surface: 387.013  Negative charged surface: 314.768  Volume: 410.125
  Hydrophobic surface: 578.205  Hydrophilic surface: 136.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.