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ANALYTICONDISCOVERY-ZINC04235911

 MMsINC code: MMs00031658
Type: Neutral
Formula: C25H20ClN3O3
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)c3ccccc3)C2=O)cc1
InChI:   InChI=1/C25H20ClN3O3/c26-19-9-6-16(7-10-19)18-8-11-21-20(14-18)25(32)29-13-12-28(15-22(29)23(30)27-21)24(31)17-4-2-1-3-5-17/h1-11,14,22H,12-13,15H2,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.906 g/mol  logS: -6.91994  SlogP: 3.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13802  Sterimol/B1: 2.48038  Sterimol/B2: 3.70897  Sterimol/B3: 6.11639
  Sterimol/B4: 8.00877  Sterimol/L: 18.9252 
 
 Surface and Volume Properties
  Accessible surface: 682.925  Positive charged surface: 337.74  Negative charged surface: 335.16  Volume: 398.375
  Hydrophobic surface: 560.475  Hydrophilic surface: 122.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.