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CHEMBRIDGE-ZINC04020001

 MMsINC code: MMs00759605
Type: Ionized
Formula: C17H28NO+
SMILES:   OC1(CC([NH+](CC1C)C(C)(C)C)C)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-13-12-18(16(3,4)5)14(2)11-17(13,19)15-9-7-6-8-10-15/h6-10,13-14,19H,11-12H2,1-5H3/p+1/t13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.09239  SlogP: 2.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135001  Sterimol/B1: 2.34379  Sterimol/B2: 3.68349  Sterimol/B3: 3.70426
  Sterimol/B4: 6.4255  Sterimol/L: 14.6182 
 
 Surface and Volume Properties
  Accessible surface: 493.091  Positive charged surface: 343.792  Negative charged surface: 149.299  Volume: 298.125
  Hydrophobic surface: 388.804  Hydrophilic surface: 104.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00759604
CHEMBRIDGE-ZINC04020001