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ENAMINE-ZINC02649913

 MMsINC code: MMs01274670
Type: Ionized
Formula: C14H21N4O6-
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)CCC(=O)[O-])CCOC
InChI:   InChI=1/C14H22N4O6/c1-3-6-18-12(15)11(13(22)16-14(18)23)17(7-8-24-2)9(19)4-5-10(20)21/h3-8,15H2,1-2H3,(H,20,21)(H,16,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.344 g/mol  logS: -1.17706  SlogP: -1.9189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115176  Sterimol/B1: 3.24346  Sterimol/B2: 4.27595  Sterimol/B3: 4.84705
  Sterimol/B4: 6.27209  Sterimol/L: 15.1075 
 
 Surface and Volume Properties
  Accessible surface: 580.265  Positive charged surface: 401.093  Negative charged surface: 179.172  Volume: 307.125
  Hydrophobic surface: 305.152  Hydrophilic surface: 275.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01274669
ENAMINE-ZINC02649913