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MAYBRIDGE-ZINC04299486

 MMsINC code: MMs02163257
Type: Neutral
Formula: C19H21Cl2N3O
SMILES:   Clc1cc(NC(=O)N2CCCN(CC2)Cc2ccccc2)cc(Cl)c1
InChI:   InChI=1/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.303 g/mol  logS: -4.80718  SlogP: 4.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628508  Sterimol/B1: 2.61315  Sterimol/B2: 3.64637  Sterimol/B3: 4.47103
  Sterimol/B4: 8.10923  Sterimol/L: 17.3764 
 
 Surface and Volume Properties
  Accessible surface: 624.161  Positive charged surface: 338.764  Negative charged surface: 285.397  Volume: 347.375
  Hydrophobic surface: 590.832  Hydrophilic surface: 33.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02163258
MAYBRIDGE-ZINC04299486