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COMGENEX-ZINC06766622

 MMsINC code: MMs01202118
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1cccc1C(=O)N(CC(=O)N1CCn2c(ccc2)C1c1cc(ccc1)C)CC
InChI:   InChI=1/C23H25N3O3/c1-3-24(23(28)20-10-6-14-29-20)16-21(27)26-13-12-25-11-5-9-19(25)22(26)18-8-4-7-17(2)15-18/h4-11,14-15,22H,3,12-13,16H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.21909  SlogP: 3.84532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166102  Sterimol/B1: 3.33564  Sterimol/B2: 4.37286  Sterimol/B3: 5.06179
  Sterimol/B4: 7.98866  Sterimol/L: 13.5661 
 
 Surface and Volume Properties
  Accessible surface: 630.63  Positive charged surface: 396.941  Negative charged surface: 233.688  Volume: 385.75
  Hydrophobic surface: 537.182  Hydrophilic surface: 93.448
 
 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.