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CHEMDIV-ZINC06782366

 MMsINC code: MMs01022372
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)CN1c2c(-n3c(ccc3)C1=O)cccc2)C
InChI:   InChI=1/C23H21N3O4/c1-15(16-8-9-20-21(13-16)30-12-11-29-20)24-22(27)14-26-18-6-3-2-5-17(18)25-10-4-7-19(25)23(26)28/h2-10,13,15H,11-12,14H2,1H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.43467  SlogP: 3.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051197  Sterimol/B1: 2.08695  Sterimol/B2: 2.5188  Sterimol/B3: 5.00408
  Sterimol/B4: 8.63788  Sterimol/L: 19.6381 
 
 Surface and Volume Properties
  Accessible surface: 670.322  Positive charged surface: 401.638  Negative charged surface: 268.684  Volume: 375.25
  Hydrophobic surface: 538.523  Hydrophilic surface: 131.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.