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CHEMSTAR-ZINC04122849

 MMsINC code: MMs01107476
Type: Neutral
Formula: C28H31N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C28H31N3O2/c1-20(2)22-8-10-23(11-9-22)27(32)29-25-12-14-26(15-13-25)30-16-18-31(19-17-30)28(33)24-6-4-21(3)5-7-24/h4-15,20H,16-19H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.575 g/mol  logS: -7.24388  SlogP: 5.33312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254925  Sterimol/B1: 2.36678  Sterimol/B2: 3.43504  Sterimol/B3: 4.1171
  Sterimol/B4: 7.8328  Sterimol/L: 24.6511 
 
 Surface and Volume Properties
  Accessible surface: 782.72  Positive charged surface: 499.695  Negative charged surface: 283.025  Volume: 449.125
  Hydrophobic surface: 660.56  Hydrophilic surface: 122.16
 
 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.