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COMGENEX-ZINC04560991

 MMsINC code: MMs01146217
Type: Neutral
Formula: C24H28N2O5
SMILES:   o1c2cc(n(c2cc1C)Cc1cc(OC)ccc1)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C24H28N2O5/c1-4-30-24(28)18-8-6-10-25(15-18)23(27)21-13-22-20(11-16(2)31-22)26(21)14-17-7-5-9-19(12-17)29-3/h5,7,9,11-13,18H,4,6,8,10,14-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.50521  SlogP: 4.28132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119238  Sterimol/B1: 2.39705  Sterimol/B2: 5.54657  Sterimol/B3: 6.29837
  Sterimol/B4: 6.70978  Sterimol/L: 18.5937 
 
 Surface and Volume Properties
  Accessible surface: 717.109  Positive charged surface: 499.454  Negative charged surface: 217.655  Volume: 410.875
  Hydrophobic surface: 608.229  Hydrophilic surface: 108.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.