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IBS-ZINC01819278

 MMsINC code: MMs01777134
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C(NCC(=O)N\N=C\c1c2c([nH]c1C)cccc2)CCc1ccccc1
InChI:   InChI=1/C21H22N4O2/c1-15-18(17-9-5-6-10-19(17)24-15)13-23-25-21(27)14-22-20(26)12-11-16-7-3-2-4-8-16/h2-10,13,24H,11-12,14H2,1H3,(H,22,26)(H,25,27)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.2574  SlogP: 2.67539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159087  Sterimol/B1: 2.42042  Sterimol/B2: 3.61385  Sterimol/B3: 3.62075
  Sterimol/B4: 6.47517  Sterimol/L: 23.5008 
 
 Surface and Volume Properties
  Accessible surface: 687.408  Positive charged surface: 421.341  Negative charged surface: 260.252  Volume: 361
  Hydrophobic surface: 531.282  Hydrophilic surface: 156.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.