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CHEMBRIDGE-ZINC04030878

MMsINC code: MMs00760094

Type: Ionized
Formula: C15H24NO2+
SMILES:   O(C)C1CCCCC1[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C15H23NO2/c1-17-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)18-2/h7-10,14-16H,3-6,11H2,1-2H3/p+1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.24993  SlogP: 1.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899514  Sterimol/B1: 2.81714  Sterimol/B2: 4.1561  Sterimol/B3: 4.44164
  Sterimol/B4: 4.71267  Sterimol/L: 16.2107 
 
 Surface and Volume Properties
  Accessible surface: 526.232  Positive charged surface: 428.166  Negative charged surface: 98.0658  Volume: 272.875
  Hydrophobic surface: 497.96  Hydrophilic surface: 28.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00760093
CHEMBRIDGE-ZINC04030878