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ENAMINE-ZINC03232209

 MMsINC code: MMs01319776
Type: Tautomer
Formula: C18H19Cl2N3
SMILES:   Clc1cc(NNC=2CCN(CC=2)Cc2ccccc2)ccc1Cl
InChI:   InChI=1/C18H19Cl2N3/c19-17-7-6-16(12-18(17)20)22-21-15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h1-8,12,21-22H,9-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.277 g/mol  logS: -4.43356  SlogP: 4.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573996  Sterimol/B1: 2.3497  Sterimol/B2: 3.30231  Sterimol/B3: 4.43996
  Sterimol/B4: 6.8446  Sterimol/L: 18.1823 
 
 Surface and Volume Properties
  Accessible surface: 604.506  Positive charged surface: 309.493  Negative charged surface: 295.013  Volume: 325.375
  Hydrophobic surface: 557.569  Hydrophilic surface: 46.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01319775
ENAMINE-ZINC03232209