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COMGENEX-ZINC06724451

 MMsINC code: MMs01195071
Type: Neutral
Formula: C24H24N2O3
SMILES:   o1cccc1CNC(=O)CC(c1ccc(OC)cc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H24N2O3/c1-26-16-22(20-7-3-4-8-23(20)26)21(17-9-11-18(28-2)12-10-17)14-24(27)25-15-19-6-5-13-29-19/h3-13,16,21H,14-15H2,1-2H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -4.87062  SlogP: 5.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186997  Sterimol/B1: 2.1608  Sterimol/B2: 4.86007  Sterimol/B3: 7.42465
  Sterimol/B4: 8.36998  Sterimol/L: 17.4651 
 
 Surface and Volume Properties
  Accessible surface: 698.284  Positive charged surface: 452.057  Negative charged surface: 243.43  Volume: 387.125
  Hydrophobic surface: 631.553  Hydrophilic surface: 66.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.