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CHEMBLOCK-ZINC04402379

 MMsINC code: MMs00550432
Type: Neutral
Formula: C22H23NO3
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)N(CC)CC)cccc3
InChI:   InChI=1/C22H23NO3/c1-3-23(4-2)21(24)19-17-13-9-5-7-11-15(13)18(20(19)22(25)26)16-12-8-6-10-14(16)17/h5-12,17-20H,3-4H2,1-2H3,(H,25,26)/t17-,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -3.473  SlogP: 3.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296661  Sterimol/B1: 4.07015  Sterimol/B2: 5.29555  Sterimol/B3: 5.64849
  Sterimol/B4: 5.71817  Sterimol/L: 13.7087 
 
 Surface and Volume Properties
  Accessible surface: 573.126  Positive charged surface: 367.569  Negative charged surface: 205.557  Volume: 342
  Hydrophobic surface: 451.41  Hydrophilic surface: 121.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00550433
CHEMBLOCK-ZINC04402379