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ENAMINE-ZINC03307591

 MMsINC code: MMs01362071
Type: Tautomer
Formula: C18H32N4O3
SMILES:   O=C1N(CN(CC(=O)NC(C)(C)C)CC)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C18H32N4O3/c1-6-21(11-14(23)19-17(3,4)5)12-22-15(24)18(20-16(22)25)9-7-13(2)8-10-18/h13H,6-12H2,1-5H3,(H,19,23)(H,20,25)/t13-,18+

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Potential Energy
Epot(MMFF94)=45.9778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -3.10565  SlogP: 1.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883955  Sterimol/B1: 2.21972  Sterimol/B2: 2.30705  Sterimol/B3: 5.94734
  Sterimol/B4: 8.58441  Sterimol/L: 16.6603 
 
 Surface and Volume Properties
  Accessible surface: 631.104  Positive charged surface: 460.438  Negative charged surface: 170.665  Volume: 356.625
  Hydrophobic surface: 435.692  Hydrophilic surface: 195.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01362070
ENAMINE-ZINC03307591