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MAYBRIDGE-ZINC04322923

 MMsINC code: MMs02165762
Type: Neutral
Formula: C18H21Cl2N3O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C18H21Cl2N3O2/c1-3-23-9-5-6-12(23)10-21-18(24)15-11(2)25-22-17(15)16-13(19)7-4-8-14(16)20/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,21,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.291 g/mol  logS: -5.13199  SlogP: 4.17092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131679  Sterimol/B1: 3.49379  Sterimol/B2: 4.04808  Sterimol/B3: 5.96489
  Sterimol/B4: 8.37245  Sterimol/L: 13.5802 
 
 Surface and Volume Properties
  Accessible surface: 620.565  Positive charged surface: 347.624  Negative charged surface: 272.942  Volume: 347.125
  Hydrophobic surface: 558.363  Hydrophilic surface: 62.202
 
 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


MMs02165763
MAYBRIDGE-ZINC04322923