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CHEMDIV-ZINC03044990

 MMsINC code: MMs00907460
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H28N2O2/c1-3-32-23-17-15-22(16-18-23)27-19-25(24-11-7-8-12-26(24)30-27)28(31)29-20(2)13-14-21-9-5-4-6-10-21/h4-12,15-20H,3,13-14H2,1-2H3,(H,29,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.25067  SlogP: 6.05157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869273  Sterimol/B1: 2.53851  Sterimol/B2: 3.94635  Sterimol/B3: 4.36186
  Sterimol/B4: 13.4944  Sterimol/L: 17.1337 
 
 Surface and Volume Properties
  Accessible surface: 771.654  Positive charged surface: 454.471  Negative charged surface: 305.804  Volume: 437
  Hydrophobic surface: 679.12  Hydrophilic surface: 92.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.