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ASINEX-ZINC04230781

 MMsINC code: MMs00320179
Type: Ionized
Formula: C19H25N6O+
SMILES:   O1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C19H24N6O/c1-19(2,3)25-18(21-22-23-25)17(24-9-11-26-12-10-24)15-6-7-16-14(13-15)5-4-8-20-16/h4-8,13,17H,9-12H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.45 g/mol  logS: -2.5379  SlogP: 1.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271648  Sterimol/B1: 2.50482  Sterimol/B2: 3.37252  Sterimol/B3: 5.00423
  Sterimol/B4: 8.93821  Sterimol/L: 13.8797 
 
 Surface and Volume Properties
  Accessible surface: 589.743  Positive charged surface: 401.671  Negative charged surface: 151.611  Volume: 351.75
  Hydrophobic surface: 472.804  Hydrophilic surface: 116.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00320178
ASINEX-ZINC04230781