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CHEMBRIDGE-ZINC01321784

 MMsINC code: MMs00693852
Type: Ionized
Formula: C17H25N2O+
SMILES:   O=C(N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)C(C)C
InChI:   InChI=1/C17H24N2O/c1-11(2)17(20)19-15-6-5-12(3)9-13(15)14-10-18(4)8-7-16(14)19/h5-6,9,11,14,16H,7-8,10H2,1-4H3/p+1/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -2.64834  SlogP: 1.36822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133006  Sterimol/B1: 2.56316  Sterimol/B2: 3.50854  Sterimol/B3: 3.53954
  Sterimol/B4: 9.31791  Sterimol/L: 13.5477 
 
 Surface and Volume Properties
  Accessible surface: 518.492  Positive charged surface: 393.666  Negative charged surface: 124.825  Volume: 295.125
  Hydrophobic surface: 421.037  Hydrophilic surface: 97.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00693851
CHEMBRIDGE-ZINC01321784