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PUBCHEM-ZINC05488080

 MMsINC code: MMs03283766
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(NC(C)=C1\C(=N/NC(=O)Cc1ccccc1)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-18-23(25(31)29(28-18)21-15-9-4-10-16-21)24(20-13-7-3-8-14-20)27-26-22(30)17-19-11-5-2-6-12-19/h2-16,28H,17H2,1H3,(H,26,30)/b27-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.22331  SlogP: 3.57497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525939  Sterimol/B1: 3.52944  Sterimol/B2: 3.99568  Sterimol/B3: 4.84881
  Sterimol/B4: 9.59325  Sterimol/L: 18.3575 
 
 Surface and Volume Properties
  Accessible surface: 713.619  Positive charged surface: 410.708  Negative charged surface: 302.911  Volume: 401.375
  Hydrophobic surface: 622.813  Hydrophilic surface: 90.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.