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PUBCHEM-ZINC01997193

 MMsINC code: MMs02839913
Type: Ionized
Formula: C17H25N2O2+
SMILES:   Oc1cc2N(CC([NH+]3CCCCC3)C)C(=O)CCc2cc1
InChI:   InChI=1/C17H24N2O2/c1-13(18-9-3-2-4-10-18)12-19-16-11-15(20)7-5-14(16)6-8-17(19)21/h5,7,11,13,20H,2-4,6,8-10,12H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.13968  SlogP: 1.12867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955674  Sterimol/B1: 2.4581  Sterimol/B2: 3.01738  Sterimol/B3: 4.645
  Sterimol/B4: 7.69008  Sterimol/L: 14.3852 
 
 Surface and Volume Properties
  Accessible surface: 528.458  Positive charged surface: 383.904  Negative charged surface: 144.554  Volume: 300.375
  Hydrophobic surface: 419.519  Hydrophilic surface: 108.939
 
 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:


MMs02839912
PUBCHEM-ZINC01997193