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PUBCHEM-ZINC05736121

 MMsINC code: MMs03366016
Type: Ionized
Formula: C12H17N2O+
SMILES:   O=C1N2C(C3C[NH2+]CC(C2)C3C)=CC=C1
InChI:   InChI=1/C12H16N2O/c1-8-9-5-13-6-10(8)11-3-2-4-12(15)14(11)7-9/h2-4,8-10,13H,5-7H2,1H3/p+1/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.47318  SlogP: -0.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.47933  Sterimol/B1: 2.2496  Sterimol/B2: 2.57504  Sterimol/B3: 5.58336
  Sterimol/B4: 6.11582  Sterimol/L: 10.446 
 
 Surface and Volume Properties
  Accessible surface: 391.299  Positive charged surface: 293.913  Negative charged surface: 97.3859  Volume: 208.25
  Hydrophobic surface: 289.088  Hydrophilic surface: 102.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03366015
PUBCHEM-ZINC05736121