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CHEMBRIDGE-ZINC01071427

 MMsINC code: MMs00658318
Type: Neutral
Formula: C20H22Cl2N4O2
SMILES:   Clc1cc(NC(=O)NC2CCCCC2NC(=O)Nc2cc(Cl)ccc2)ccc1
InChI:   InChI=1/C20H22Cl2N4O2/c21-13-5-3-7-15(11-13)23-19(27)25-17-9-1-2-10-18(17)26-20(28)24-16-8-4-6-14(22)12-16/h3-8,11-12,17-18H,1-2,9-10H2,(H2,23,25,27)(H2,24,26,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.328 g/mol  logS: -5.69034  SlogP: 5.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856842  Sterimol/B1: 2.097  Sterimol/B2: 3.99705  Sterimol/B3: 5.94407
  Sterimol/B4: 9.13967  Sterimol/L: 18.5589 
 
 Surface and Volume Properties
  Accessible surface: 701.668  Positive charged surface: 376.566  Negative charged surface: 325.102  Volume: 377.125
  Hydrophobic surface: 599.456  Hydrophilic surface: 102.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.