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CHEMBLOCK-ZINC04783785

 MMsINC code: MMs00579486
Type: Neutral
Formula: C28H30N2O2
SMILES:   O=C(N1CCCC1)CCc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C28H30N2O2/c31-27(21-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24)29-25-16-13-22(14-17-25)15-18-28(32)30-19-7-8-20-30/h1-6,9-14,16-17,26H,7-8,15,18-21H2,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -5.47663  SlogP: 5.40227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448558  Sterimol/B1: 2.1098  Sterimol/B2: 3.85369  Sterimol/B3: 4.56976
  Sterimol/B4: 8.83325  Sterimol/L: 22.7623 
 
 Surface and Volume Properties
  Accessible surface: 781.026  Positive charged surface: 510.077  Negative charged surface: 270.949  Volume: 439.75
  Hydrophobic surface: 718.795  Hydrophilic surface: 62.231
 
 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.