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ENAMINE-ZINC03349101

 MMsINC code: MMs01388378
Type: Ionized
Formula: C12H24N3O2+
SMILES:   O=C(NC(=O)NC(C)(C)C)C[NH+]1CCCCC1
InChI:   InChI=1/C12H23N3O2/c1-12(2,3)14-11(17)13-10(16)9-15-7-5-4-6-8-15/h4-9H2,1-3H3,(H2,13,14,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.40862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.343 g/mol  logS: -1.60092  SlogP: -0.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556069  Sterimol/B1: 2.1685  Sterimol/B2: 3.57764  Sterimol/B3: 4.10167
  Sterimol/B4: 4.89777  Sterimol/L: 15.9222 
 
 Surface and Volume Properties
  Accessible surface: 509.632  Positive charged surface: 396.865  Negative charged surface: 112.767  Volume: 257.125
  Hydrophobic surface: 358.48  Hydrophilic surface: 151.152
 
 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:


MMs01388377
ENAMINE-ZINC03349101