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ASINEX-ZINC04993345

 MMsINC code: MMs00425921
Type: Ionized
Formula: C17H18N3O+
SMILES:   O=C1Nc2c(C=C1C[NH2+]Cc1cccnc1)cc(cc2)C
InChI:   InChI=1/C17H17N3O/c1-12-4-5-16-14(7-12)8-15(17(21)20-16)11-19-10-13-3-2-6-18-9-13/h2-9,19H,10-11H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.351 g/mol  logS: -2.95101  SlogP: 1.75552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451777  Sterimol/B1: 2.96128  Sterimol/B2: 3.08336  Sterimol/B3: 4.27346
  Sterimol/B4: 5.18959  Sterimol/L: 17.5339 
 
 Surface and Volume Properties
  Accessible surface: 538.784  Positive charged surface: 375.048  Negative charged surface: 163.736  Volume: 283.125
  Hydrophobic surface: 438.425  Hydrophilic surface: 100.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00425920
ASINEX-ZINC04993345