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ENAMINE-ZINC02640219

 MMsINC code: MMs01268601
Type: Neutral
Formula: C17H22N4O2
SMILES:   O(C)c1ccccc1NC(=O)Nc1n(ncc1)C1CCCCC1
InChI:   InChI=1/C17H22N4O2/c1-23-15-10-6-5-9-14(15)19-17(22)20-16-11-12-18-21(16)13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3,(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=74.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -3.41488  SlogP: 4.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487021  Sterimol/B1: 2.46407  Sterimol/B2: 3.0715  Sterimol/B3: 4.35092
  Sterimol/B4: 8.91464  Sterimol/L: 16.5183 
 
 Surface and Volume Properties
  Accessible surface: 585.289  Positive charged surface: 437.595  Negative charged surface: 147.694  Volume: 310.375
  Hydrophobic surface: 520.615  Hydrophilic surface: 64.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.