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IBS-ZINC05164686

 MMsINC code: MMs01927017
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CC(CCC2)C)cc1
InChI:   InChI=1/C17H24N2O2/c1-12-4-3-7-19(10-12)11-17(20)15-9-18-16-6-5-13(21-2)8-14(15)16/h5-6,8-9,12,17-18,20H,3-4,7,10-11H2,1-2H3/p+1/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.3256  SlogP: 1.6202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650812  Sterimol/B1: 2.58794  Sterimol/B2: 3.1174  Sterimol/B3: 4.82333
  Sterimol/B4: 7.38026  Sterimol/L: 15.4551 
 
 Surface and Volume Properties
  Accessible surface: 563.156  Positive charged surface: 436.178  Negative charged surface: 122.416  Volume: 300.25
  Hydrophobic surface: 446.087  Hydrophilic surface: 117.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01927016
IBS-ZINC05164686