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BACHEM-ZINC01576227

 MMsINC code: MMs00482312
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCN)C(O)=O
InChI:   InChI=1/C21H24N2O4/c22-12-6-5-11-19(20(24)25)23-21(26)27-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13,22H2,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.38515  SlogP: 3.1073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327331  Sterimol/B1: 2.27972  Sterimol/B2: 4.18418  Sterimol/B3: 5.9486
  Sterimol/B4: 6.94432  Sterimol/L: 17.9938 
 
 Surface and Volume Properties
  Accessible surface: 674.759  Positive charged surface: 428.619  Negative charged surface: 236.408  Volume: 359.875
  Hydrophobic surface: 477.697  Hydrophilic surface: 197.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.