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AURORAFEINCHEMIE-ZINC06780211

 MMsINC code: MMs00481961
Type: Ionized
Formula: C16H25N2O+
SMILES:   O=C(N1CC(CC(C)C)C([NH3+])CC1)c1ccccc1
InChI:   InChI=1/C16H24N2O/c1-12(2)10-14-11-18(9-8-15(14)17)16(19)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,17H2,1-2H3/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -3.3918  SlogP: 1.8053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101116  Sterimol/B1: 2.43982  Sterimol/B2: 2.76365  Sterimol/B3: 4.41369
  Sterimol/B4: 7.23446  Sterimol/L: 15.4516 
 
 Surface and Volume Properties
  Accessible surface: 521.805  Positive charged surface: 372.83  Negative charged surface: 148.975  Volume: 286.75
  Hydrophobic surface: 404.241  Hydrophilic surface: 117.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00481960
AURORAFEINCHEMIE-ZINC06780211