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ASINEX-ZINC04993760

 MMsINC code: MMs00426240
Type: Ionized
Formula: C20H23N4O+
SMILES:   O=C1N(c2cc(ccc2N1C)C[NH2+]CCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H22N4O/c1-23-18-8-7-14(11-19(18)24(2)20(23)25)12-21-10-9-15-13-22-17-6-4-3-5-16(15)17/h3-8,11,13,21-22H,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -3.22995  SlogP: 2.74637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232675  Sterimol/B1: 2.39729  Sterimol/B2: 2.68714  Sterimol/B3: 3.99154
  Sterimol/B4: 6.70571  Sterimol/L: 19.1908 
 
 Surface and Volume Properties
  Accessible surface: 632.85  Positive charged surface: 457.497  Negative charged surface: 170.841  Volume: 343
  Hydrophobic surface: 511.915  Hydrophilic surface: 120.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00426239
ASINEX-ZINC04993760