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NCID-ZINC01565252

 MMsINC code: MMs02226846
Type: Ionized
Formula: C18H28NO2+
SMILES:   Oc1cc(ccc1)\C=C\C(=O)C(CCCCC)C[NH+](C)C
InChI:   InChI=1/C18H27NO2/c1-4-5-6-9-16(14-19(2)3)18(21)12-11-15-8-7-10-17(20)13-15/h7-8,10-13,16,20H,4-6,9,14H2,1-3H3/p+1/b12-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.85173  SlogP: 2.3155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103511  Sterimol/B1: 2.29726  Sterimol/B2: 3.74709  Sterimol/B3: 4.25668
  Sterimol/B4: 11.1  Sterimol/L: 16.0204 
 
 Surface and Volume Properties
  Accessible surface: 616.369  Positive charged surface: 457.514  Negative charged surface: 158.855  Volume: 323.375
  Hydrophobic surface: 469.359  Hydrophilic surface: 147.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02226845
NCID-ZINC01565252