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ANALYTICONDISCOVERY-ZINC03839049

 MMsINC code: MMs00026351
Type: Neutral
Formula: C18H28N6O4
SMILES:   O=C(N1CC(NC(=O)NC(C)C)CC1C(=O)N(CC(=O)N)C)c1n(ccc1)C
InChI:   InChI=1/C18H28N6O4/c1-11(2)20-18(28)21-12-8-14(16(26)23(4)10-15(19)25)24(9-12)17(27)13-6-5-7-22(13)3/h5-7,11-12,14H,8-10H2,1-4H3,(H2,19,25)(H2,20,21,28)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.46 g/mol  logS: -1.27913  SlogP: -0.3813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598967  Sterimol/B1: 2.88767  Sterimol/B2: 4.06168  Sterimol/B3: 5.81495
  Sterimol/B4: 7.16308  Sterimol/L: 18.2089 
 
 Surface and Volume Properties
  Accessible surface: 680.593  Positive charged surface: 498.456  Negative charged surface: 182.137  Volume: 375.25
  Hydrophobic surface: 418.29  Hydrophilic surface: 262.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.