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PUBCHEM-ZINC05422603

 MMsINC code: MMs03264834
Type: Ionized
Formula: C15H25N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)CC
InChI:   InChI=1/C15H24N2O2/c1-2-19-13-15(18)12-16-8-10-17(11-9-16)14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -1.60194  SlogP: -0.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371979  Sterimol/B1: 2.91688  Sterimol/B2: 3.18727  Sterimol/B3: 3.70001
  Sterimol/B4: 4.75568  Sterimol/L: 18.9691 
 
 Surface and Volume Properties
  Accessible surface: 549.608  Positive charged surface: 428.463  Negative charged surface: 121.145  Volume: 284.75
  Hydrophobic surface: 465.958  Hydrophilic surface: 83.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03264833
PUBCHEM-ZINC05422603