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ENAMINE-ZINC03480762

 MMsINC code: MMs01465905
Type: Neutral
Formula: C23H22N2O5
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(OCC(=O)N1CCCCC1C)=O
InChI:   InChI=1/C23H22N2O5/c1-15-6-4-5-13-24(15)20(26)14-30-23(29)16-9-11-17(12-10-16)25-21(27)18-7-2-3-8-19(18)22(25)28/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.28826  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100514  Sterimol/B1: 2.34168  Sterimol/B2: 2.86174  Sterimol/B3: 3.29818
  Sterimol/B4: 7.27357  Sterimol/L: 22.0266 
 
 Surface and Volume Properties
  Accessible surface: 667.436  Positive charged surface: 415.235  Negative charged surface: 252.201  Volume: 376.25
  Hydrophobic surface: 520.9  Hydrophilic surface: 146.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.