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COMGENEX-ZINC04424605

 MMsINC code: MMs01139137
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C24H23N3O3/c1-16(25-23(28)19-12-11-17-7-3-4-8-18(17)15-19)22-26-21-10-6-5-9-20(21)24(29)27(22)13-14-30-2/h3-12,15-16H,13-14H2,1-2H3,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -6.37366  SlogP: 3.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104698  Sterimol/B1: 2.10234  Sterimol/B2: 5.2153  Sterimol/B3: 6.90568
  Sterimol/B4: 7.02044  Sterimol/L: 18.2715 
 
 Surface and Volume Properties
  Accessible surface: 682.885  Positive charged surface: 426.09  Negative charged surface: 246.287  Volume: 389.625
  Hydrophobic surface: 605.762  Hydrophilic surface: 77.123
 
 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.