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CHEMBRIDGE-ZINC04841426

 MMsINC code: MMs00798618
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(CCCC[NH+]1CC(CCC1)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C18H27NO2/c1-15-7-6-11-19(14-15)10-3-4-12-21-18-9-5-8-17(13-18)16(2)20/h5,8-9,13,15H,3-4,6-7,10-12,14H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -2.98049  SlogP: 2.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225019  Sterimol/B1: 2.3516  Sterimol/B2: 2.76576  Sterimol/B3: 4.19083
  Sterimol/B4: 5.70237  Sterimol/L: 20.4744 
 
 Surface and Volume Properties
  Accessible surface: 611.57  Positive charged surface: 455.198  Negative charged surface: 156.373  Volume: 319
  Hydrophobic surface: 526.725  Hydrophilic surface: 84.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00798617
CHEMBRIDGE-ZINC04841426