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CHEMBRIDGE-ZINC05016333

 MMsINC code: MMs00827214
Type: Neutral
Formula: C20H17N3O3
SMILES:   O=C1Nc2c(cccc2)C12NCC1C2C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C20H17N3O3/c24-17-13-10-21-20(14-8-4-5-9-15(14)22-19(20)26)16(13)18(25)23(17)11-12-6-2-1-3-7-12/h1-9,13,16,21H,10-11H2,(H,22,26)/t13-,16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -3.50874  SlogP: 1.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102717  Sterimol/B1: 3.12271  Sterimol/B2: 3.36079  Sterimol/B3: 4.90741
  Sterimol/B4: 6.04329  Sterimol/L: 15.7874 
 
 Surface and Volume Properties
  Accessible surface: 558.269  Positive charged surface: 328.078  Negative charged surface: 230.191  Volume: 315.875
  Hydrophobic surface: 416.645  Hydrophilic surface: 141.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.