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PUBCHEM-ZINC06846032

 MMsINC code: MMs03873626
Type: Neutral
Formula: C22H19N5O2
SMILES:   O=C1N2C(=NC=3N(C(=N)C(=CC1=3)C(=O)NCC=C)c1ccc(cc1)C)C=CC=C2
InChI:   InChI=1/C22H19N5O2/c1-3-11-24-21(28)16-13-17-20(25-18-6-4-5-12-26(18)22(17)29)27(19(16)23)15-9-7-14(2)8-10-15/h3-10,12-13,23H,1,11H2,2H3,(H,24,28)/b23-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -5.75036  SlogP: 2.55669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047094  Sterimol/B1: 2.31197  Sterimol/B2: 2.7391  Sterimol/B3: 4.57329
  Sterimol/B4: 12.05  Sterimol/L: 16.7523 
 
 Surface and Volume Properties
  Accessible surface: 646.903  Positive charged surface: 363.756  Negative charged surface: 283.146  Volume: 361.125
  Hydrophobic surface: 459.265  Hydrophilic surface: 187.638
 
 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.