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PUBCHEM-ZINC06554279

 MMsINC code: MMs03793265
Type: Ionized
Formula: C15H25N2O2+
SMILES:   O(CC(O)C([NH3+])CC1CCCCC1)c1ccncc1
InChI:   InChI=1/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -2.64459  SlogP: 1.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529303  Sterimol/B1: 2.5631  Sterimol/B2: 2.84959  Sterimol/B3: 4.49963
  Sterimol/B4: 5.11596  Sterimol/L: 17.3019 
 
 Surface and Volume Properties
  Accessible surface: 534.698  Positive charged surface: 439.517  Negative charged surface: 95.1812  Volume: 280.625
  Hydrophobic surface: 434.432  Hydrophilic surface: 100.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03793264
PUBCHEM-ZINC06554279