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CHEMBRIDGE-ZINC02494168

 MMsINC code: MMs00711114
Type: Ionized
Formula: C18H26NO+
SMILES:   O(CCCC[NH+](CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H25NO/c1-3-19(4-2)14-7-8-15-20-18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.412 g/mol  logS: -4.2446  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447286  Sterimol/B1: 2.63264  Sterimol/B2: 3.17884  Sterimol/B3: 4.7385
  Sterimol/B4: 6.62225  Sterimol/L: 17.2176 
 
 Surface and Volume Properties
  Accessible surface: 589.723  Positive charged surface: 410.93  Negative charged surface: 168.523  Volume: 307.125
  Hydrophobic surface: 530.304  Hydrophilic surface: 59.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00711113
CHEMBRIDGE-ZINC02494168