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PUBCHEM-ZINC05689544

 MMsINC code: MMs03349598
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C25H26N2O2/c1-18-10-6-7-13-22(18)25(20-11-4-3-5-12-20)29-17-21(28)16-27-19(2)26-23-14-8-9-15-24(23)27/h3-15,21,25,28H,16-17H2,1-2H3/t21-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.6407  SlogP: 5.18214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114587  Sterimol/B1: 2.36082  Sterimol/B2: 5.43154  Sterimol/B3: 6.38265
  Sterimol/B4: 7.1902  Sterimol/L: 16.5031 
 
 Surface and Volume Properties
  Accessible surface: 681.648  Positive charged surface: 402.933  Negative charged surface: 278.715  Volume: 394.875
  Hydrophobic surface: 633.786  Hydrophilic surface: 47.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.