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CHEMBLOCK-ZINC01064587

 MMsINC code: MMs00512398
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(NC(C(=O)Nc1cc(C)c(cc1)C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-17-14-15-22(16-18(17)2)27-24(28)19(3)26-25(29)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,19,23H,1-3H3,(H,26,29)(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.50642  SlogP: 4.57874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491511  Sterimol/B1: 3.84724  Sterimol/B2: 4.24069  Sterimol/B3: 4.95817
  Sterimol/B4: 6.46327  Sterimol/L: 19.2644 
 
 Surface and Volume Properties
  Accessible surface: 703.006  Positive charged surface: 413.668  Negative charged surface: 289.339  Volume: 396.25
  Hydrophobic surface: 628.905  Hydrophilic surface: 74.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.