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CHEMDIV-ZINC00184967

 MMsINC code: MMs00836647
Type: Ionized
Formula: C19H32NO+
SMILES:   OC(CCC(C)C)(CC[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H31NO/c1-17(2)11-12-19(21,18-9-5-3-6-10-18)13-16-20-14-7-4-8-15-20/h3,5-6,9-10,17,21H,4,7-8,11-16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.471 g/mol  logS: -4.05996  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107482  Sterimol/B1: 1.969  Sterimol/B2: 3.69386  Sterimol/B3: 4.03071
  Sterimol/B4: 9.47638  Sterimol/L: 16.3847 
 
 Surface and Volume Properties
  Accessible surface: 593.795  Positive charged surface: 457.53  Negative charged surface: 136.265  Volume: 333.375
  Hydrophobic surface: 515.572  Hydrophilic surface: 78.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00836646
CHEMDIV-ZINC00184967