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CHEMBRIDGE-ZINC04309378

MMsINC code: MMs00767824

Type: Ionized
Formula: C13H22NO+
SMILES:   O(C)c1ccccc1C[NH2+]C(CC)CC
InChI:   InChI=1/C13H21NO/c1-4-12(5-2)14-10-11-8-6-7-9-13(11)15-3/h6-9,12,14H,4-5,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.20933  SlogP: 2.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582533  Sterimol/B1: 2.79351  Sterimol/B2: 3.24293  Sterimol/B3: 3.4205
  Sterimol/B4: 6.21126  Sterimol/L: 13.3353 
 
 Surface and Volume Properties
  Accessible surface: 457.593  Positive charged surface: 346.664  Negative charged surface: 110.929  Volume: 240.25
  Hydrophobic surface: 405.637  Hydrophilic surface: 51.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00767823
CHEMBRIDGE-ZINC04309378