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PUBCHEM-ZINC04202257

 MMsINC code: MMs03098677
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCCC1CCC[NH2+]C1
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10/h10,13H,4-9H2,1-3H3,(H,14,15)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.43018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.39459  SlogP: 0.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841165  Sterimol/B1: 2.25267  Sterimol/B2: 3.54587  Sterimol/B3: 4.11314
  Sterimol/B4: 5.2321  Sterimol/L: 15.4309 
 
 Surface and Volume Properties
  Accessible surface: 503.716  Positive charged surface: 420.84  Negative charged surface: 82.8758  Volume: 250.625
  Hydrophobic surface: 356.214  Hydrophilic surface: 147.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03098676
PUBCHEM-ZINC04202257