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ASINEX-ZINC00866533

 MMsINC code: MMs00199828
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1NC(C(C(OCCc2ccccc2)=O)=C(N1C)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H24N2O5/c1-15-19(22(27)30-14-13-16-7-5-4-6-8-16)20(24-23(28)25(15)2)17-9-11-18(12-10-17)21(26)29-3/h4-12,20H,13-14H2,1-3H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.62267  SlogP: 3.32467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105733  Sterimol/B1: 2.26143  Sterimol/B2: 2.32693  Sterimol/B3: 5.34523
  Sterimol/B4: 11.8508  Sterimol/L: 16.9538 
 
 Surface and Volume Properties
  Accessible surface: 682.813  Positive charged surface: 454.772  Negative charged surface: 228.041  Volume: 388.25
  Hydrophobic surface: 557.623  Hydrophilic surface: 125.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.