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CHEMBRIDGE-ZINC03001787

 MMsINC code: MMs00750219
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CCCC[NH2+]CCCOC)c1ccccc1CC=C
InChI:   InChI=1/C17H27NO2/c1-3-9-16-10-4-5-11-17(16)20-15-7-6-12-18-13-8-14-19-2/h3-5,10-11,18H,1,6-9,12-15H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.08392  SlogP: 2.17397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174001  Sterimol/B1: 2.95084  Sterimol/B2: 3.02815  Sterimol/B3: 5.13049
  Sterimol/B4: 5.46636  Sterimol/L: 20.7256 
 
 Surface and Volume Properties
  Accessible surface: 637.203  Positive charged surface: 501.845  Negative charged surface: 135.358  Volume: 316.875
  Hydrophobic surface: 546.41  Hydrophilic surface: 90.793
 
 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:


MMs00750218
CHEMBRIDGE-ZINC03001787