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ENAMINE-ZINC06936503

 MMsINC code: MMs01713516
Type: Neutral
Formula: C16H19ClN4O2
SMILES:   Clc1ccc(cc1)-c1oc(nn1)CNCCCN1CCCC1=O
InChI:   InChI=1/C16H19ClN4O2/c17-13-6-4-12(5-7-13)16-20-19-14(23-16)11-18-8-2-10-21-9-1-3-15(21)22/h4-7,18H,1-3,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.807 g/mol  logS: -4.1594  SlogP: 2.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047122  Sterimol/B1: 2.58514  Sterimol/B2: 4.47094  Sterimol/B3: 4.5245
  Sterimol/B4: 4.66105  Sterimol/L: 20.18 
 
 Surface and Volume Properties
  Accessible surface: 616.968  Positive charged surface: 375.411  Negative charged surface: 241.557  Volume: 310
  Hydrophobic surface: 485.314  Hydrophilic surface: 131.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.