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IBS-ZINC04994293

 MMsINC code: MMs01910681
Type: Neutral
Formula: C20H22N4O
SMILES:   O=C(N\N=C(\C)/c1cc2c(cc1)cccc2)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C20H22N4O/c1-13(17-9-8-16-6-4-5-7-18(16)12-17)21-24-20(25)11-10-19-14(2)22-23-15(19)3/h4-9,12H,10-11H2,1-3H3,(H,22,23)(H,24,25)/b21-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -4.7284  SlogP: 3.65271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110257  Sterimol/B1: 2.2692  Sterimol/B2: 5.49106  Sterimol/B3: 5.99536
  Sterimol/B4: 7.05289  Sterimol/L: 16.3458 
 
 Surface and Volume Properties
  Accessible surface: 620.193  Positive charged surface: 368.296  Negative charged surface: 242.669  Volume: 337.25
  Hydrophobic surface: 495.054  Hydrophilic surface: 125.139
 
 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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Ions/Tautomers related molecules: no related molecules available.