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CHEMDIV-ZINC03628214

 MMsINC code: MMs00912105
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNc1ccc(cc1C)C
InChI:   InChI=1/C26H28N2O2/c1-18-8-13-24(19(2)14-18)27-16-22(29)17-28-25-7-5-4-6-21(25)15-26(28)20-9-11-23(30-3)12-10-20/h4-15,22,27,29H,16-17H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.037  SlogP: 5.67314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07657  Sterimol/B1: 3.11715  Sterimol/B2: 5.44075  Sterimol/B3: 6.64137
  Sterimol/B4: 8.60686  Sterimol/L: 17.6432 
 
 Surface and Volume Properties
  Accessible surface: 718.203  Positive charged surface: 447.453  Negative charged surface: 264.522  Volume: 411.125
  Hydrophobic surface: 669.365  Hydrophilic surface: 48.838
 
 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.