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ENAMINE-ZINC02601753

 MMsINC code: MMs01252247
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NC(C)c1nc2c(n1CCCCC)cccc2)CC
InChI:   InChI=1/C17H25N3O/c1-4-6-9-12-20-15-11-8-7-10-14(15)19-17(20)13(3)18-16(21)5-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,18,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=18.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.7723  SlogP: 4.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963787  Sterimol/B1: 2.23423  Sterimol/B2: 3.17094  Sterimol/B3: 4.2286
  Sterimol/B4: 11.3367  Sterimol/L: 15.1378 
 
 Surface and Volume Properties
  Accessible surface: 586.707  Positive charged surface: 401.531  Negative charged surface: 185.176  Volume: 310.75
  Hydrophobic surface: 466.17  Hydrophilic surface: 120.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.