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CHEMBRIDGE-ZINC03000758

 MMsINC code: MMs00749547
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CCC[NH2+]CCCOC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-21-15-7-13-20-14-8-16-22-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -4.15037  SlogP: 2.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444373  Sterimol/B1: 3.37349  Sterimol/B2: 3.89357  Sterimol/B3: 6.04496
  Sterimol/B4: 6.07833  Sterimol/L: 19.0959 
 
 Surface and Volume Properties
  Accessible surface: 631.749  Positive charged surface: 473.651  Negative charged surface: 156.01  Volume: 330.625
  Hydrophobic surface: 584.568  Hydrophilic surface: 47.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00749546
CHEMBRIDGE-ZINC03000758