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PUBCHEM-ZINC06079689

 MMsINC code: MMs03532258
Type: Neutral
Formula: C18H21Cl2N3
SMILES:   Clc1c(cccc1Cl)C(N1CCCNCC1)c1ccncc1C
InChI:   InChI=1/C18H21Cl2N3/c1-13-12-22-8-6-14(13)18(23-10-3-7-21-9-11-23)15-4-2-5-16(19)17(15)20/h2,4-6,8,12,18,21H,3,7,9-11H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.293 g/mol  logS: -3.51269  SlogP: 4.17702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259734  Sterimol/B1: 2.48636  Sterimol/B2: 3.10642  Sterimol/B3: 5.61283
  Sterimol/B4: 8.9467  Sterimol/L: 13.3441 
 
 Surface and Volume Properties
  Accessible surface: 528.943  Positive charged surface: 339.421  Negative charged surface: 189.522  Volume: 323
  Hydrophobic surface: 490.183  Hydrophilic surface: 38.76
 
 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


MMs03532259
PUBCHEM-ZINC06079689