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BACHEM-ZINC02546076

 MMsINC code: MMs00483558
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCN(C)C)C(O)=O
InChI:   InChI=1/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.59168  SlogP: 3.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101608  Sterimol/B1: 2.83648  Sterimol/B2: 4.02522  Sterimol/B3: 5.20905
  Sterimol/B4: 8.75813  Sterimol/L: 19.3265 
 
 Surface and Volume Properties
  Accessible surface: 724.6  Positive charged surface: 498.116  Negative charged surface: 217.011  Volume: 396.625
  Hydrophobic surface: 592.436  Hydrophilic surface: 132.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.