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ENAMINE-ZINC06650854

 MMsINC code: MMs01691674
Type: Neutral
Formula: C16H21ClN4O2
SMILES:   Clc1cc2n(CCO)c(nc2cc1)CN1CCN(CC1)C(=O)C
InChI:   InChI=1/C16H21ClN4O2/c1-12(23)20-6-4-19(5-7-20)11-16-18-14-3-2-13(17)10-15(14)21(16)8-9-22/h2-3,10,22H,4-9,11H2,1H3

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Potential Energy
Epot(MMFF94)=67.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.823 g/mol  logS: -2.15639  SlogP: 1.8789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117839  Sterimol/B1: 2.60551  Sterimol/B2: 3.17114  Sterimol/B3: 5.13945
  Sterimol/B4: 7.42952  Sterimol/L: 16.2626 
 
 Surface and Volume Properties
  Accessible surface: 566.046  Positive charged surface: 362.265  Negative charged surface: 203.782  Volume: 309.625
  Hydrophobic surface: 450.077  Hydrophilic surface: 115.969
 
 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


MMs01691675
ENAMINE-ZINC06650854