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CHEMDIV-ZINC06806675

 MMsINC code: MMs01034126
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1cc(ccc1OC)CC1(N=C2N(C=CC=C2C)C1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-16-8-7-13-27-21(16)25-24(23(27)29,26-22(28)18-9-5-4-6-10-18)15-17-11-12-19(30-2)20(14-17)31-3/h4-14H,15H2,1-3H3,(H,26,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.15878  SlogP: 3.08687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162559  Sterimol/B1: 2.63152  Sterimol/B2: 5.65374  Sterimol/B3: 5.95577
  Sterimol/B4: 6.86058  Sterimol/L: 14.8182 
 
 Surface and Volume Properties
  Accessible surface: 676.368  Positive charged surface: 425.356  Negative charged surface: 251.011  Volume: 397.5
  Hydrophobic surface: 601.918  Hydrophilic surface: 74.45
 
 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.