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ENAMINE-ZINC02650198

 MMsINC code: MMs01274897
Type: Ionized
Formula: C16H25N4O5-
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CCC(=O)[O-])CC(C)C
InChI:   InChI=1/C16H26N4O5/c1-4-5-8-19-14(17)13(15(24)18-16(19)25)20(9-10(2)3)11(21)6-7-12(22)23/h10H,4-9,17H2,1-3H3,(H,22,23)(H,18,24,25)/p-1

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Potential Energy
Epot(MMFF94)=20.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -2.28039  SlogP: -0.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104216  Sterimol/B1: 3.89009  Sterimol/B2: 4.69538  Sterimol/B3: 4.95702
  Sterimol/B4: 6.54557  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 607.192  Positive charged surface: 393.992  Negative charged surface: 213.2  Volume: 333.625
  Hydrophobic surface: 306.2  Hydrophilic surface: 300.992
 
 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:


MMs01274896
ENAMINE-ZINC02650198