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PUBCHEM-ZINC05887935

 MMsINC code: MMs03430062
Type: Neutral
Formula: C22H21N5O4
SMILES:   O(C)c1ccc(cc1)Cc1nc(n(c1)Cc1ccc(O)cc1)\N=C/1\N=C(O)N(C)C\1=O
InChI:   InChI=1/C22H21N5O4/c1-26-20(29)19(25-22(26)30)24-21-23-16(11-14-5-9-18(31-2)10-6-14)13-27(21)12-15-3-7-17(28)8-4-15/h3-10,13,28H,11-12H2,1-2H3,(H,23,24,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -4.77062  SlogP: 2.91877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289208  Sterimol/B1: 2.26267  Sterimol/B2: 3.78742  Sterimol/B3: 6.11114
  Sterimol/B4: 11.9041  Sterimol/L: 14.2302 
 
 Surface and Volume Properties
  Accessible surface: 690.061  Positive charged surface: 489.04  Negative charged surface: 201.021  Volume: 388.625
  Hydrophobic surface: 484.989  Hydrophilic surface: 205.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.