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CHEMBRIDGE-ZINC04842930

 MMsINC code: MMs00800329
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(CCCC)c1cc(OCC[NH+]2CCN(CC2)C)ccc1
InChI:   InChI=1/C17H28N2O2/c1-3-4-13-20-16-6-5-7-17(15-16)21-14-12-19-10-8-18(2)9-11-19/h5-7,15H,3-4,8-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.45007  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04946  Sterimol/B1: 2.61138  Sterimol/B2: 3.63084  Sterimol/B3: 3.98746
  Sterimol/B4: 7.86721  Sterimol/L: 18.4969 
 
 Surface and Volume Properties
  Accessible surface: 623.724  Positive charged surface: 521.184  Negative charged surface: 102.54  Volume: 320.375
  Hydrophobic surface: 571.73  Hydrophilic surface: 51.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00800328
CHEMBRIDGE-ZINC04842930