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COMGENEX-ZINC04752853

 MMsINC code: MMs01157459
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C24H29N3O4/c1-5-6-7-14-25-24(28)22-16-21(20-13-12-19(30-3)15-23(20)31-4)26-27(22)17-8-10-18(29-2)11-9-17/h8-13,15-16H,5-7,14H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.94358  SlogP: 4.4851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216191  Sterimol/B1: 2.9484  Sterimol/B2: 3.21204  Sterimol/B3: 5.08877
  Sterimol/B4: 12.8866  Sterimol/L: 18.2919 
 
 Surface and Volume Properties
  Accessible surface: 778.515  Positive charged surface: 581.911  Negative charged surface: 196.604  Volume: 422.5
  Hydrophobic surface: 682.769  Hydrophilic surface: 95.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.