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CHEMDIV-ZINC06737485

 MMsINC code: MMs01005731
Type: Ionized
Formula: C14H18N3O+
SMILES:   o1c(nnc1-c1cc(ccc1)C)C1CC[NH2+]CC1
InChI:   InChI=1/C14H17N3O/c1-10-3-2-4-12(9-10)14-17-16-13(18-14)11-5-7-15-8-6-11/h2-4,9,11,15H,5-8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.318 g/mol  logS: -3.86217  SlogP: 1.48582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533062  Sterimol/B1: 2.42047  Sterimol/B2: 3.60695  Sterimol/B3: 3.67736
  Sterimol/B4: 5.7347  Sterimol/L: 15.9258 
 
 Surface and Volume Properties
  Accessible surface: 495.514  Positive charged surface: 351.999  Negative charged surface: 143.515  Volume: 252.625
  Hydrophobic surface: 384.178  Hydrophilic surface: 111.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01005730
CHEMDIV-ZINC06737485