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IBS-ZINC04777113

 MMsINC code: MMs01892706
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)CCc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H27N3O2/c1-17(2)19-9-11-20(12-10-19)21-14-23-22(24(30)15-21)16-27-26(28-23)29-25(31)13-8-18-6-4-3-5-7-18/h3-7,9-12,16-17,21H,8,13-15H2,1-2H3,(H,27,28,29,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.53477  SlogP: 5.08394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028337  Sterimol/B1: 3.0027  Sterimol/B2: 4.22194  Sterimol/B3: 4.6737
  Sterimol/B4: 6.72653  Sterimol/L: 23.9523 
 
 Surface and Volume Properties
  Accessible surface: 741.755  Positive charged surface: 487.909  Negative charged surface: 253.846  Volume: 414.75
  Hydrophobic surface: 581.519  Hydrophilic surface: 160.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.