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CHEMDIV-ZINC06795463

MMsINC code: MMs01025102

Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C)c1cc(ccc1)CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C26H26N2O3/c1-18-11-12-22-23(16-27-15-20-9-6-10-21(14-20)31-2)25(26(29)30)28(24(22)13-18)17-19-7-4-3-5-8-19/h3-14,27H,15-17H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.49171  SlogP: 5.79382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599177  Sterimol/B1: 2.31918  Sterimol/B2: 3.41139  Sterimol/B3: 4.32455
  Sterimol/B4: 10.1351  Sterimol/L: 19.4176 
 
 Surface and Volume Properties
  Accessible surface: 713.756  Positive charged surface: 456.644  Negative charged surface: 253.187  Volume: 416.25
  Hydrophobic surface: 605.105  Hydrophilic surface: 108.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.