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CHEMDIV-ZINC06913283

 MMsINC code: MMs01060070
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(CC)c1ccc(cc1)CCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C28H30N2O2/c1-4-32-25-13-10-22(11-14-25)16-17-29-28(31)24-12-15-27-26(18-24)20(2)21(3)30(27)19-23-8-6-5-7-9-23/h5-15,18H,4,16-17,19H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.16364  SlogP: 5.94401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275909  Sterimol/B1: 3.46094  Sterimol/B2: 4.08009  Sterimol/B3: 5.65974
  Sterimol/B4: 6.26179  Sterimol/L: 23.7485 
 
 Surface and Volume Properties
  Accessible surface: 779.85  Positive charged surface: 477.794  Negative charged surface: 296.551  Volume: 444
  Hydrophobic surface: 688.609  Hydrophilic surface: 91.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.