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NCID-ZINC01561668

 MMsINC code: MMs02223793
Type: Ionized
Formula: C15H25N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C15H24N2O2/c1-13-4-3-5-14(10-13)17-8-6-16(7-9-17)11-15(18)12-19-2/h3-5,10,15,18H,6-9,11-12H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -1.74865  SlogP: -0.29278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438665  Sterimol/B1: 2.13402  Sterimol/B2: 3.05952  Sterimol/B3: 3.82099
  Sterimol/B4: 6.29087  Sterimol/L: 17.6118 
 
 Surface and Volume Properties
  Accessible surface: 544.369  Positive charged surface: 440.329  Negative charged surface: 104.04  Volume: 286
  Hydrophobic surface: 479.486  Hydrophilic surface: 64.883
 
 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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Parent related molecule:


MMs02223792
NCID-ZINC01561668