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PUBCHEM-ZINC05139274

 MMsINC code: MMs03211258
Type: Neutral
Formula: C18H26ClN3O
SMILES:   Clc1cc(CCNCCCN(CC)CC)c(O)c2ncccc12
InChI:   InChI=1/C18H26ClN3O/c1-3-22(4-2)12-6-9-20-11-8-14-13-16(19)15-7-5-10-21-17(15)18(14)23/h5,7,10,13,20,23H,3-4,6,8-9,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.879 g/mol  logS: -2.90181  SlogP: 3.45777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419443  Sterimol/B1: 2.54872  Sterimol/B2: 3.10713  Sterimol/B3: 4.28595
  Sterimol/B4: 6.71963  Sterimol/L: 19.4335 
 
 Surface and Volume Properties
  Accessible surface: 635.6  Positive charged surface: 440.376  Negative charged surface: 190.037  Volume: 337.75
  Hydrophobic surface: 515.635  Hydrophilic surface: 119.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03211259
PUBCHEM-ZINC05139274