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CHEMBLOCK-ZINC04575548

 MMsINC code: MMs00557905
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(N\C(=C\c1cccnc1)\C(=O)NCCc1[nH]c2c(c1)cccc2)c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-24(19-8-2-1-3-9-19)29-23(15-18-7-6-13-26-17-18)25(31)27-14-12-21-16-20-10-4-5-11-22(20)28-21/h1-11,13,15-17,28H,12,14H2,(H,27,31)(H,29,30)/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.0569  SlogP: 3.69267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389632  Sterimol/B1: 2.67232  Sterimol/B2: 3.57951  Sterimol/B3: 4.32154
  Sterimol/B4: 10.1075  Sterimol/L: 19.687 
 
 Surface and Volume Properties
  Accessible surface: 723.442  Positive charged surface: 435.997  Negative charged surface: 281.45  Volume: 398.5
  Hydrophobic surface: 615.114  Hydrophilic surface: 108.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.