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IFLAB-ZINC05143544

 MMsINC code: MMs02070227
Type: Neutral
Formula: C22H21N5O2
SMILES:   O=C1Nc2c(nc(nc2C(=O)N)CCc2ccccc2)N1c1cc(C)c(cc1)C
InChI:   InChI=1/C22H21N5O2/c1-13-8-10-16(12-14(13)2)27-21-19(26-22(27)29)18(20(23)28)24-17(25-21)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H2,23,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -5.58764  SlogP: 3.66108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150756  Sterimol/B1: 2.57969  Sterimol/B2: 2.85079  Sterimol/B3: 2.95606
  Sterimol/B4: 10.7318  Sterimol/L: 17.4318 
 
 Surface and Volume Properties
  Accessible surface: 667.991  Positive charged surface: 405.299  Negative charged surface: 262.693  Volume: 365.625
  Hydrophobic surface: 475.324  Hydrophilic surface: 192.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.