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IBS-ZINC05557326

 MMsINC code: MMs01955800
Type: Ionized
Formula: C18H25N2O+
SMILES:   O=C(C([NH+]1CC(CC(C1)C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H24N2O/c1-12-8-13(2)11-20(10-12)14(3)18(21)16-9-19-17-7-5-4-6-15(16)17/h4-7,9,12-14,19H,8,10-11H2,1-3H3/p+1/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.411 g/mol  logS: -3.33809  SlogP: 2.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870395  Sterimol/B1: 2.11764  Sterimol/B2: 2.65036  Sterimol/B3: 4.62018
  Sterimol/B4: 7.71253  Sterimol/L: 16.305 
 
 Surface and Volume Properties
  Accessible surface: 554.497  Positive charged surface: 372.062  Negative charged surface: 176.782  Volume: 306.5
  Hydrophobic surface: 433.052  Hydrophilic surface: 121.445
 
 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:


MMs01955799
IBS-ZINC05557326