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PUBCHEM-ZINC04562118

 MMsINC code: MMs03134502
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNc1ccc(cc1)C
InChI:   InChI=1/C25H26N2O2/c1-18-7-11-21(12-8-18)26-16-22(28)17-27-24-6-4-3-5-20(24)15-25(27)19-9-13-23(29-2)14-10-19/h3-15,22,26,28H,16-17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.87653  SlogP: 5.36472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477935  Sterimol/B1: 3.21775  Sterimol/B2: 4.20389  Sterimol/B3: 6.15357
  Sterimol/B4: 8.96926  Sterimol/L: 17.6976 
 
 Surface and Volume Properties
  Accessible surface: 692.233  Positive charged surface: 427.923  Negative charged surface: 258.641  Volume: 394.625
  Hydrophobic surface: 634.133  Hydrophilic surface: 58.1
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.