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ENAMINE-ZINC03233306

 MMsINC code: MMs01320291
Type: Neutral
Formula: C25H21NO4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)N1c2c(CC1C)cccc2)=O
InChI:   InChI=1/C25H21NO4/c1-16-14-17-8-2-5-11-20(17)26(16)23(27)15-29-25(28)24-18-9-3-6-12-21(18)30-22-13-7-4-10-19(22)24/h2-13,16,24H,14-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.42101  SlogP: 4.44517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871668  Sterimol/B1: 2.23797  Sterimol/B2: 4.23987  Sterimol/B3: 5.83537
  Sterimol/B4: 7.22895  Sterimol/L: 16.1912 
 
 Surface and Volume Properties
  Accessible surface: 662.61  Positive charged surface: 391.379  Negative charged surface: 271.231  Volume: 380.625
  Hydrophobic surface: 592.907  Hydrophilic surface: 69.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.