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PUBCHEM-ZINC06160096

 MMsINC code: MMs03571227
Type: Neutral
Formula: C18H25Cl2N3
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCC(CCCC)CC
InChI:   InChI=1/C18H25Cl2N3/c1-3-5-6-13(4-2)10-21-11-14-12-22-23-18(14)16-8-7-15(19)9-17(16)20/h7-9,12-13,21H,3-6,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.325 g/mol  logS: -6.21681  SlogP: 5.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174634  Sterimol/B1: 3.69454  Sterimol/B2: 4.18173  Sterimol/B3: 5.34379
  Sterimol/B4: 8.20274  Sterimol/L: 14.1121 
 
 Surface and Volume Properties
  Accessible surface: 641.601  Positive charged surface: 393.394  Negative charged surface: 248.206  Volume: 344.75
  Hydrophobic surface: 529.962  Hydrophilic surface: 111.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03571228
PUBCHEM-ZINC06160096