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IBS-ZINC02202292

 MMsINC code: MMs01801069
Type: Neutral
Formula: C22H20N4O2
SMILES:   O(C(=O)C1C(n2c3c(nc2NC1=C)cccc3)c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C22H20N4O2/c1-3-28-21(27)19-13(2)24-22-25-17-10-6-7-11-18(17)26(22)20(19)15-12-23-16-9-5-4-8-14(15)16/h4-12,19-20,23H,2-3H2,1H3,(H,24,25)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.35707  SlogP: 4.321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25806  Sterimol/B1: 3.34855  Sterimol/B2: 3.43342  Sterimol/B3: 6.18893
  Sterimol/B4: 8.60803  Sterimol/L: 15.3525 
 
 Surface and Volume Properties
  Accessible surface: 622.346  Positive charged surface: 380.387  Negative charged surface: 239.242  Volume: 358.125
  Hydrophobic surface: 457.491  Hydrophilic surface: 164.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.