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COMGENEX-ZINC06724440

 MMsINC code: MMs01195063
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1ncccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H23N3O3/c1-28-15-21(19-7-2-3-8-22(19)28)20(17-9-10-23-24(12-17)31-16-30-23)13-25(29)27-14-18-6-4-5-11-26-18/h2-12,15,20H,13-14,16H2,1H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -3.91855  SlogP: 4.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157326  Sterimol/B1: 2.28004  Sterimol/B2: 3.11276  Sterimol/B3: 7.7568
  Sterimol/B4: 10.0405  Sterimol/L: 17.5892 
 
 Surface and Volume Properties
  Accessible surface: 713.196  Positive charged surface: 482.409  Negative charged surface: 226.013  Volume: 400.75
  Hydrophobic surface: 597.297  Hydrophilic surface: 115.899
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.