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MAYBRIDGE-ZINC04322925

 MMsINC code: MMs02165765
Type: Ionized
Formula: C18H22Cl2N3O2+
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC1[NH+](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)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.299 g/mol  logS: -5.1076  SlogP: 2.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124604  Sterimol/B1: 4.10001  Sterimol/B2: 5.1554  Sterimol/B3: 5.18591
  Sterimol/B4: 7.38837  Sterimol/L: 13.8719 
 
 Surface and Volume Properties
  Accessible surface: 591.563  Positive charged surface: 334.822  Negative charged surface: 256.741  Volume: 349.125
  Hydrophobic surface: 511.458  Hydrophilic surface: 80.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02165764
MAYBRIDGE-ZINC04322925