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COMGENEX-ZINC06740648

 MMsINC code: MMs01199485
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CC=1N(C)C(=O)NC(C=1C(OCC)=O)c1cc(ccc1)C)c1cc(ccc1)CC
InChI:   InChI=1/C24H28N2O4/c1-5-17-10-8-12-19(14-17)30-15-20-21(23(27)29-6-2)22(25-24(28)26(20)4)18-11-7-9-16(3)13-18/h7-14,22H,5-6,15H2,1-4H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -6.0392  SlogP: 4.24519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167469  Sterimol/B1: 3.08293  Sterimol/B2: 3.91402  Sterimol/B3: 6.60751
  Sterimol/B4: 8.4458  Sterimol/L: 16.8008 
 
 Surface and Volume Properties
  Accessible surface: 698.452  Positive charged surface: 453.905  Negative charged surface: 244.547  Volume: 404.375
  Hydrophobic surface: 556.405  Hydrophilic surface: 142.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.