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CHEMBLOCK-ZINC01168456

 MMsINC code: MMs00517192
Type: Neutral
Formula: C25H20N2O2
SMILES:   O=C1N(c2ncccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C25H20N2O2/c1-14-8-7-13-26-22(14)27-23(28)20-19-15-9-3-5-11-17(15)25(2,21(20)24(27)29)18-12-6-4-10-16(18)19/h3-13,19-21H,1-2H3/t19-,20-,21+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -4.91156  SlogP: 3.96072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210675  Sterimol/B1: 2.05752  Sterimol/B2: 4.21122  Sterimol/B3: 4.64901
  Sterimol/B4: 8.50299  Sterimol/L: 15.6471 
 
 Surface and Volume Properties
  Accessible surface: 581.205  Positive charged surface: 349.881  Negative charged surface: 231.325  Volume: 361.25
  Hydrophobic surface: 519.369  Hydrophilic surface: 61.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.