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ANALYTICONDISCOVERY-ZINC03838984

 MMsINC code: MMs00026320
Type: Neutral
Formula: C17H28N4O3
SMILES:   O=C1N2C(C(NC(=O)NC3CCCCC3)CC2)C(=O)NC1C(C)C
InChI:   InChI=1/C17H28N4O3/c1-10(2)13-16(23)21-9-8-12(14(21)15(22)20-13)19-17(24)18-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3,(H,20,22)(H2,18,19,24)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -2.54482  SlogP: 0.7422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641742  Sterimol/B1: 2.05684  Sterimol/B2: 3.5774  Sterimol/B3: 4.16552
  Sterimol/B4: 7.16432  Sterimol/L: 17.7976 
 
 Surface and Volume Properties
  Accessible surface: 601.344  Positive charged surface: 444.934  Negative charged surface: 156.41  Volume: 329.375
  Hydrophobic surface: 420.56  Hydrophilic surface: 180.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.