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IBS-ZINC00494165

 MMsINC code: MMs01739123
Type: Tautomer
Formula: C19H22N4
SMILES:   [nH]1c2cc(\N=C\c3ccc(N(CC)CC)cc3)ccc2nc1C
InChI:   InChI=1/C19H22N4/c1-4-23(5-2)17-9-6-15(7-10-17)13-20-16-8-11-18-19(12-16)22-14(3)21-18/h6-13H,4-5H2,1-3H3,(H,21,22)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -4.30344  SlogP: 4.46812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391919  Sterimol/B1: 2.35849  Sterimol/B2: 2.50974  Sterimol/B3: 4.938
  Sterimol/B4: 6.16489  Sterimol/L: 19.0395 
 
 Surface and Volume Properties
  Accessible surface: 602.599  Positive charged surface: 399.699  Negative charged surface: 202.9  Volume: 321.75
  Hydrophobic surface: 480.609  Hydrophilic surface: 121.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs01739121
IBS-ZINC00494165