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COMGENEX-ZINC04459592

 MMsINC code: MMs01140498
Type: Neutral
Formula: C24H27N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(NC(=O)CCc2ccccc2)ccc1
InChI:   InChI=1/C24H27N3O4/c1-4-31-23(29)21-16(2)27(3)24(30)26-22(21)18-11-8-12-19(15-18)25-20(28)14-13-17-9-6-5-7-10-17/h5-12,15,22H,4,13-14H2,1-3H3,(H,25,28)(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.65216  SlogP: 3.88657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396438  Sterimol/B1: 2.36375  Sterimol/B2: 2.86889  Sterimol/B3: 4.21626
  Sterimol/B4: 7.84376  Sterimol/L: 20.7607 
 
 Surface and Volume Properties
  Accessible surface: 703.958  Positive charged surface: 463.148  Negative charged surface: 240.81  Volume: 410.75
  Hydrophobic surface: 565.186  Hydrophilic surface: 138.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.