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CHEMDIV-ZINC06817974

 MMsINC code: MMs01041503
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1ccc(OC)cc1C1N=C(NC(=O)C1)NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27N3O4/c1-23(2,3)15-8-6-14(7-9-15)21(28)26-22-24-18(13-20(27)25-22)17-12-16(29-4)10-11-19(17)30-5/h6-12,18H,13H2,1-5H3,(H2,24,25,26,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -6.16062  SlogP: 3.4438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360732  Sterimol/B1: 2.52928  Sterimol/B2: 4.52954  Sterimol/B3: 5.15745
  Sterimol/B4: 7.95859  Sterimol/L: 19.1461 
 
 Surface and Volume Properties
  Accessible surface: 698.302  Positive charged surface: 489.741  Negative charged surface: 208.561  Volume: 398.75
  Hydrophobic surface: 520.575  Hydrophilic surface: 177.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.