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IBS-ZINC02442764

 MMsINC code: MMs01866076
Type: Ionized
Formula: C15H26NO+
SMILES:   O(C)c1ccc(cc1)C(CCC(C)C)CC[NH3+]
InChI:   InChI=1/C15H25NO/c1-12(2)4-5-14(10-11-16)13-6-8-15(17-3)9-7-13/h6-9,12,14H,4-5,10-11,16H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -3.91513  SlogP: 2.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132273  Sterimol/B1: 2.95392  Sterimol/B2: 3.64081  Sterimol/B3: 3.69314
  Sterimol/B4: 8.89104  Sterimol/L: 13.7048 
 
 Surface and Volume Properties
  Accessible surface: 529.029  Positive charged surface: 433.899  Negative charged surface: 95.1295  Volume: 275.375
  Hydrophobic surface: 403.667  Hydrophilic surface: 125.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01866075
IBS-ZINC02442764