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COMGENEX-ZINC04418871

 MMsINC code: MMs01137710
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)Cc1cc(ccc1)C(=O)NCCc1ncccc1
InChI:   InChI=1/C24H23N3O3/c1-17-8-9-22-21(13-17)27(23(28)16-30-22)15-18-5-4-6-19(14-18)24(29)26-12-10-20-7-2-3-11-25-20/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.7923  SlogP: 3.55449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724228  Sterimol/B1: 2.47121  Sterimol/B2: 2.51165  Sterimol/B3: 5.56476
  Sterimol/B4: 10.0331  Sterimol/L: 18.923 
 
 Surface and Volume Properties
  Accessible surface: 689.382  Positive charged surface: 442.478  Negative charged surface: 246.904  Volume: 389
  Hydrophobic surface: 592.545  Hydrophilic surface: 96.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.