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PUBCHEM-ZINC03725170

 MMsINC code: MMs03057699
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(C)c1ccc(OC)cc1C([NH+]1CCNCC1)CCCC
InChI:   InChI=1/C17H28N2O2/c1-4-5-6-16(19-11-9-18-10-12-19)15-13-14(20-2)7-8-17(15)21-3/h7-8,13,16,18H,4-6,9-12H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -2.8079  SlogP: 1.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464746  Sterimol/B1: 2.40137  Sterimol/B2: 5.25121  Sterimol/B3: 6.37727
  Sterimol/B4: 9.95187  Sterimol/L: 12.4881 
 
 Surface and Volume Properties
  Accessible surface: 584.584  Positive charged surface: 503.423  Negative charged surface: 81.1601  Volume: 317.875
  Hydrophobic surface: 511.56  Hydrophilic surface: 73.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03057698
PUBCHEM-ZINC03725170