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CHEMBRIDGE-ZINC04898317

 MMsINC code: MMs00809561
Type: Neutral
Formula: C19H20Cl2N2O
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(=NO)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C19H20Cl2N2O/c1-11-17(23-24)12(2)19(14-5-9-16(21)10-6-14)22-18(11)13-3-7-15(20)8-4-13/h3-12,18-19,22,24H,1-2H3/t11-,12-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.288 g/mol  logS: -4.82465  SlogP: 5.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254753  Sterimol/B1: 2.40562  Sterimol/B2: 4.23894  Sterimol/B3: 4.80776
  Sterimol/B4: 8.29035  Sterimol/L: 14.7582 
 
 Surface and Volume Properties
  Accessible surface: 574.986  Positive charged surface: 285.729  Negative charged surface: 289.258  Volume: 330
  Hydrophobic surface: 464.623  Hydrophilic surface: 110.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00809562
CHEMBRIDGE-ZINC04898317