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CHEMBRIDGE-ZINC03003667

 MMsINC code: MMs00751581
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(CCOCC[NH2+]CCO)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H23NO3/c20-12-10-19-11-13-21-14-15-22-18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.54429  SlogP: 1.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226098  Sterimol/B1: 2.53725  Sterimol/B2: 4.42143  Sterimol/B3: 4.63826
  Sterimol/B4: 9.37404  Sterimol/L: 13.8316 
 
 Surface and Volume Properties
  Accessible surface: 580.86  Positive charged surface: 430.491  Negative charged surface: 148.335  Volume: 318.75
  Hydrophobic surface: 509.365  Hydrophilic surface: 71.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00751580
CHEMBRIDGE-ZINC03003667