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PUBCHEM-ZINC06622524

 MMsINC code: MMs03826474
Type: Neutral
Formula: C17H23ClN4O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCCCN1CCOCC1
InChI:   InChI=1/C17H23ClN4O/c18-16-4-2-14(3-5-16)17-15(13-20-21-17)12-19-6-1-7-22-8-10-23-11-9-22/h2-5,13,19H,1,6-12H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.851 g/mol  logS: -3.08203  SlogP: 2.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102851  Sterimol/B1: 2.60036  Sterimol/B2: 4.97148  Sterimol/B3: 5.95439
  Sterimol/B4: 6.64584  Sterimol/L: 15.4229 
 
 Surface and Volume Properties
  Accessible surface: 613.199  Positive charged surface: 433.84  Negative charged surface: 179.359  Volume: 323.375
  Hydrophobic surface: 521.888  Hydrophilic surface: 91.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03826475
PUBCHEM-ZINC06622524