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COMGENEX-ZINC06771399

 MMsINC code: MMs01204367
Type: Neutral
Formula: C23H27N3O4
SMILES:   O=C1N(c2cc(C)c(cc2)C)C(=O)N(c2c1cccc2)C(CC)C(=O)NCCOC
InChI:   InChI=1/C23H27N3O4/c1-5-19(21(27)24-12-13-30-4)26-20-9-7-6-8-18(20)22(28)25(23(26)29)17-11-10-15(2)16(3)14-17/h6-11,14,19H,5,12-13H2,1-4H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.34181  SlogP: 3.43144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128072  Sterimol/B1: 2.4887  Sterimol/B2: 6.34695  Sterimol/B3: 6.48498
  Sterimol/B4: 7.01611  Sterimol/L: 18.1641 
 
 Surface and Volume Properties
  Accessible surface: 705.233  Positive charged surface: 473.842  Negative charged surface: 231.39  Volume: 399.125
  Hydrophobic surface: 612.615  Hydrophilic surface: 92.618
 
 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.