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ENAMINE-ZINC03349287

 MMsINC code: MMs01388504
Type: Ionized
Formula: C10H20N3O2+
SMILES:   O=C(NC(=O)NC(C)C)C[NH+]1CCCC1
InChI:   InChI=1/C10H19N3O2/c1-8(2)11-10(15)12-9(14)7-13-5-3-4-6-13/h8H,3-7H2,1-2H3,(H2,11,12,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.90124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -1.07194  SlogP: -1.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476946  Sterimol/B1: 2.25686  Sterimol/B2: 2.75802  Sterimol/B3: 4.09424
  Sterimol/B4: 4.91062  Sterimol/L: 15.543 
 
 Surface and Volume Properties
  Accessible surface: 470.013  Positive charged surface: 366.847  Negative charged surface: 103.167  Volume: 222
  Hydrophobic surface: 310.339  Hydrophilic surface: 159.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01388503
ENAMINE-ZINC03349287