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IFLAB-ZINC00073467

 MMsINC code: MMs01972903
Type: Tautomer
Formula: C19H26N4O
SMILES:   O=C(N\N=C/c1ccc(cc1)C(C)(C)C)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C19H26N4O/c1-13-17(14(2)22-21-13)10-11-18(24)23-20-12-15-6-8-16(9-7-15)19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,21,22)(H,23,24)/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -4.56394  SlogP: 3.40691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930043  Sterimol/B1: 2.4669  Sterimol/B2: 4.9305  Sterimol/B3: 5.48678
  Sterimol/B4: 6.35002  Sterimol/L: 16.0653 
 
 Surface and Volume Properties
  Accessible surface: 623.925  Positive charged surface: 406.115  Negative charged surface: 217.81  Volume: 339.125
  Hydrophobic surface: 425.462  Hydrophilic surface: 198.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01972902
IFLAB-ZINC00073467