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CHEMBRIDGE-ZINC03000638

 MMsINC code: MMs00749485
Type: Ionized
Formula: C19H26NO+
SMILES:   O(CCC[NH2+]CCCC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C19H25NO/c1-2-3-14-20-15-9-16-21-19-13-8-7-12-18(19)17-10-5-4-6-11-17/h4-8,10-13,20H,2-3,9,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.85016  SlogP: 3.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598687  Sterimol/B1: 3.58212  Sterimol/B2: 3.81071  Sterimol/B3: 5.07283
  Sterimol/B4: 5.74702  Sterimol/L: 18.1313 
 
 Surface and Volume Properties
  Accessible surface: 602.676  Positive charged surface: 433.547  Negative charged surface: 167.112  Volume: 319.625
  Hydrophobic surface: 544.779  Hydrophilic surface: 57.897
 
 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:


MMs00749484
CHEMBRIDGE-ZINC03000638