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ANALYTICONDISCOVERY-ZINC03838919

 MMsINC code: MMs00026286
Type: Neutral
Formula: C14H22N4O3
SMILES:   O=C1N2C(CCC2)C(=O)N2C1C(NC(=O)NC(C)C)CC2
InChI:   InChI=1/C14H22N4O3/c1-8(2)15-14(21)16-9-5-7-18-11(9)13(20)17-6-3-4-10(17)12(18)19/h8-11H,3-7H2,1-2H3,(H2,15,16,21)/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.355 g/mol  logS: -1.44374  SlogP: -0.3319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527889  Sterimol/B1: 2.49062  Sterimol/B2: 2.79826  Sterimol/B3: 3.8025
  Sterimol/B4: 6.97068  Sterimol/L: 15.854 
 
 Surface and Volume Properties
  Accessible surface: 538.753  Positive charged surface: 403.475  Negative charged surface: 135.278  Volume: 281.5
  Hydrophobic surface: 374.438  Hydrophilic surface: 164.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.