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COMGENEX-ZINC04455289

MMsINC code: MMs01139765

Type: Neutral
Formula: C23H26N2O4
SMILES:   o1c2cc(n(c2cc1C)Cc1ccccc1)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C23H26N2O4/c1-3-28-23(27)18-10-7-11-24(15-18)22(26)20-13-21-19(12-16(2)29-21)25(20)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,3,7,10-11,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.45483  SlogP: 4.27272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970303  Sterimol/B1: 2.46418  Sterimol/B2: 4.81284  Sterimol/B3: 5.47289
  Sterimol/B4: 6.16589  Sterimol/L: 18.5455 
 
 Surface and Volume Properties
  Accessible surface: 682.516  Positive charged surface: 442.98  Negative charged surface: 239.536  Volume: 386.375
  Hydrophobic surface: 578.014  Hydrophilic surface: 104.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.