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ASINEX-ZINC03010494

 MMsINC code: MMs00283318
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)=50.9907 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: 0.0726358  Sterimol/B1: 2.30362  Sterimol/B2: 2.80163  Sterimol/B3: 4.67756
  Sterimol/B4: 6.88736  Sterimol/L: 17.5465 
 
 Surface and Volume Properties
  Accessible surface: 595.229  Positive charged surface: 410.543  Negative charged surface: 181.716  Volume: 320.25
  Hydrophobic surface: 402.975  Hydrophilic surface: 192.254
 
 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:


MMs00283317
ASINEX-ZINC03010494