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CHEMBLOCK-ZINC04727985

 MMsINC code: MMs00574987
Type: Neutral
Formula: C26H31NO2
SMILES:   O(C)c1ccc(cc1C(=O)NCCc1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H31NO2/c1-29-24-8-7-22(26-15-19-11-20(16-26)13-21(12-19)17-26)14-23(24)25(28)27-10-9-18-5-3-2-4-6-18/h2-8,14,19-21H,9-13,15-17H2,1H3,(H,27,28)/t19-,20+,21-,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -8.21554  SlogP: 5.13547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650467  Sterimol/B1: 2.27939  Sterimol/B2: 3.62871  Sterimol/B3: 3.62927
  Sterimol/B4: 11.1209  Sterimol/L: 18.6167 
 
 Surface and Volume Properties
  Accessible surface: 683.658  Positive charged surface: 497.353  Negative charged surface: 186.305  Volume: 397.625
  Hydrophobic surface: 643.174  Hydrophilic surface: 40.484
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.