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CHEMDIV-ZINC06806637

 MMsINC code: MMs01034088
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1c(cccc1OC)CC1(N=C2N(C=CC=C2)C1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C23H21N3O4/c1-29-18-12-8-11-17(20(18)30-2)15-23(25-21(27)16-9-4-3-5-10-16)22(28)26-14-7-6-13-19(26)24-23/h3-14H,15H2,1-2H3,(H,25,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.14183  SlogP: 2.69677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171936  Sterimol/B1: 2.2095  Sterimol/B2: 3.09366  Sterimol/B3: 5.05899
  Sterimol/B4: 11.9805  Sterimol/L: 14.8075 
 
 Surface and Volume Properties
  Accessible surface: 653.705  Positive charged surface: 412.33  Negative charged surface: 241.374  Volume: 378.375
  Hydrophobic surface: 590.365  Hydrophilic surface: 63.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.