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IFLAB-ZINC04032768

 MMsINC code: MMs02007909
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CC)c1ccc(cc1)CC(=O)NCCC1=Cc2cc(C)c(cc2NC1=O)C
InChI:   InChI=1/C23H26N2O3/c1-4-28-20-7-5-17(6-8-20)13-22(26)24-10-9-18-14-19-11-15(2)16(3)12-21(19)25-23(18)27/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.43407  SlogP: 3.78661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461485  Sterimol/B1: 2.33578  Sterimol/B2: 3.02566  Sterimol/B3: 4.45113
  Sterimol/B4: 7.32027  Sterimol/L: 22.3676 
 
 Surface and Volume Properties
  Accessible surface: 702.153  Positive charged surface: 464.688  Negative charged surface: 237.465  Volume: 378.5
  Hydrophobic surface: 567.191  Hydrophilic surface: 134.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.