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ASINEX-ZINC00625952

 MMsINC code: MMs00142506
Type: Neutral
Formula: C26H22N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2ccccc2C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C26H22N2O5/c1-2-33-26(32)20-14-8-9-15-21(20)27-23(29)22(16-17-10-4-3-5-11-17)28-24(30)18-12-6-7-13-19(18)25(28)31/h3-15,22H,2,16H2,1H3,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.471 g/mol  logS: -6.46947  SlogP: 3.70927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164521  Sterimol/B1: 2.83587  Sterimol/B2: 5.24692  Sterimol/B3: 6.63031
  Sterimol/B4: 6.90749  Sterimol/L: 16.984 
 
 Surface and Volume Properties
  Accessible surface: 728.898  Positive charged surface: 415.666  Negative charged surface: 313.231  Volume: 416.125
  Hydrophobic surface: 604.5  Hydrophilic surface: 124.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.