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ENAMINE-ZINC03475611

 MMsINC code: MMs01463439
Type: Neutral
Formula: C23H22N2O5
SMILES:   O=C1N(c2ccccc2C)C(=O)c2c1cc(cc2)C(OCC(=O)N1CCCCC1)=O
InChI:   InChI=1/C23H22N2O5/c1-15-7-3-4-8-19(15)25-21(27)17-10-9-16(13-18(17)22(25)28)23(29)30-14-20(26)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.12152  SlogP: 2.96492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034006  Sterimol/B1: 2.32647  Sterimol/B2: 3.47993  Sterimol/B3: 4.96864
  Sterimol/B4: 6.05331  Sterimol/L: 22.1797 
 
 Surface and Volume Properties
  Accessible surface: 686.459  Positive charged surface: 414.208  Negative charged surface: 272.251  Volume: 378
  Hydrophobic surface: 547.767  Hydrophilic surface: 138.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.