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ENAMINE-ZINC03284936

 MMsINC code: MMs01350028
Type: Ionized
Formula: C16H25N4O5-
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CCC(=O)[O-])CC(C)C
InChI:   InChI=1/C16H26N4O5/c1-9(2)7-19(11(21)5-6-12(22)23)13-14(17)20(8-10(3)4)16(25)18-15(13)24/h9-10H,5-8,17H2,1-4H3,(H,22,23)(H,18,24,25)/p-1

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Potential Energy
Epot(MMFF94)=25.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -1.96694  SlogP: -0.6633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113473  Sterimol/B1: 3.20513  Sterimol/B2: 5.2883  Sterimol/B3: 5.53075
  Sterimol/B4: 5.72548  Sterimol/L: 15.508 
 
 Surface and Volume Properties
  Accessible surface: 589.765  Positive charged surface: 380.78  Negative charged surface: 208.985  Volume: 335.625
  Hydrophobic surface: 287.465  Hydrophilic surface: 302.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01350027
ENAMINE-ZINC03284936