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IBS-ZINC02300776

 MMsINC code: MMs01827462
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CCCCC1
InChI:   InChI=1/C25H27N3O3/c1-27-17-19(21-8-4-5-9-23(21)27)16-22(25(30)28-14-6-3-7-15-28)26-24(29)18-10-12-20(31-2)13-11-18/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,26,29)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.9253  SlogP: 4.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148889  Sterimol/B1: 2.3498  Sterimol/B2: 3.93804  Sterimol/B3: 5.00491
  Sterimol/B4: 12.2713  Sterimol/L: 16.9628 
 
 Surface and Volume Properties
  Accessible surface: 702.551  Positive charged surface: 474.464  Negative charged surface: 222.584  Volume: 413.125
  Hydrophobic surface: 636.693  Hydrophilic surface: 65.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.