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ASINEX-ZINC02561123

 MMsINC code: MMs00274828
Type: Ionized
Formula: C17H24N3O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C(C)C)C
InChI:   InChI=1/C17H23N3O3/c1-10(2)15(17(22)23-3)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,8,18H2,1-3H3,(H,20,21)/p+1/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -2.68827  SlogP: 0.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861311  Sterimol/B1: 3.7042  Sterimol/B2: 4.19256  Sterimol/B3: 4.36704
  Sterimol/B4: 6.34043  Sterimol/L: 16.7461 
 
 Surface and Volume Properties
  Accessible surface: 596.749  Positive charged surface: 416.308  Negative charged surface: 177.492  Volume: 321.5
  Hydrophobic surface: 411.508  Hydrophilic surface: 185.241
 
 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:


MMs00274827
ASINEX-ZINC02561123