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NCID-ZINC05884528

 MMsINC code: MMs02509673
Type: Neutral
Formula: C26H27NO3
SMILES:   O(C)c1c-2c3C(N(CCc3cc1OC)C)C(c1c-2cccc1)C(O)c1ccccc1
InChI:   InChI=1/C26H27NO3/c1-27-14-13-17-15-20(29-2)26(30-3)22-18-11-7-8-12-19(18)23(24(27)21(17)22)25(28)16-9-5-4-6-10-16/h4-12,15,23-25,28H,13-14H2,1-3H3/t23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.59113  SlogP: 4.92157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184896  Sterimol/B1: 2.41923  Sterimol/B2: 3.78885  Sterimol/B3: 4.37572
  Sterimol/B4: 9.95265  Sterimol/L: 15.406 
 
 Surface and Volume Properties
  Accessible surface: 611.001  Positive charged surface: 454.248  Negative charged surface: 151.887  Volume: 395.125
  Hydrophobic surface: 586.133  Hydrophilic surface: 24.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02509674
NCID-ZINC05884528