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CHEMBLOCK-ZINC02895761

 MMsINC code: MMs00534372
Type: Neutral
Formula: C28H29NO2
SMILES:   O=C1C2=C(N(C3=C(C2c2ccccc2)C(=O)c2c3cccc2)CCCC)CC(C1)(C)C
InChI:   InChI=1/C28H29NO2/c1-4-5-15-29-21-16-28(2,3)17-22(30)24(21)23(18-11-7-6-8-12-18)25-26(29)19-13-9-10-14-20(19)27(25)31/h6-14,23H,4-5,15-17H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -7.24521  SlogP: 6.1367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194563  Sterimol/B1: 4.39795  Sterimol/B2: 4.64225  Sterimol/B3: 6.59847
  Sterimol/B4: 8.05772  Sterimol/L: 15.8199 
 
 Surface and Volume Properties
  Accessible surface: 665.737  Positive charged surface: 414.316  Negative charged surface: 251.421  Volume: 417.625
  Hydrophobic surface: 543.473  Hydrophilic surface: 122.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.