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COMGENEX-ZINC04588612

 MMsINC code: MMs01149781
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)CCc1ccccc1
InChI:   InChI=1/C24H25N3O3/c1-30-19-9-5-8-18(14-19)15-22-25-21-12-13-27(16-20(21)24(29)26-22)23(28)11-10-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.66337  SlogP: 2.88514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640298  Sterimol/B1: 2.72756  Sterimol/B2: 3.9825  Sterimol/B3: 4.86561
  Sterimol/B4: 6.73095  Sterimol/L: 20.7153 
 
 Surface and Volume Properties
  Accessible surface: 707.261  Positive charged surface: 487.714  Negative charged surface: 219.547  Volume: 391.625
  Hydrophobic surface: 590.168  Hydrophilic surface: 117.093
 
 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.