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IFLAB-ZINC04165820

 MMsINC code: MMs02023984
Type: Neutral
Formula: C22H21N5O4
SMILES:   O(C)c1cc(NC(=O)CN2C=Nc3n(ncc3C2=O)-c2ccc(cc2)C)ccc1OC
InChI:   InChI=1/C22H21N5O4/c1-14-4-7-16(8-5-14)27-21-17(11-24-27)22(29)26(13-23-21)12-20(28)25-15-6-9-18(30-2)19(10-15)31-3/h4-11,13H,12H2,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -5.01802  SlogP: 2.95222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510364  Sterimol/B1: 2.85868  Sterimol/B2: 4.10265  Sterimol/B3: 5.73314
  Sterimol/B4: 6.58297  Sterimol/L: 21.4356 
 
 Surface and Volume Properties
  Accessible surface: 718.722  Positive charged surface: 494.607  Negative charged surface: 224.115  Volume: 387
  Hydrophobic surface: 585.517  Hydrophilic surface: 133.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.