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PUBCHEM-ZINC05596563

 MMsINC code: MMs03318455
Type: Neutral
Formula: C27H31N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C27H31N3O4/c1-27(2,3)34-26(32)30-24(25(31)29-17-20-10-6-4-7-11-20)16-22-14-15-23(18-28-22)33-19-21-12-8-5-9-13-21/h4-15,18,24H,16-17,19H2,1-3H3,(H,29,31)(H,30,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.562 g/mol  logS: -5.30446  SlogP: 4.94557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580653  Sterimol/B1: 2.49066  Sterimol/B2: 3.67444  Sterimol/B3: 4.97975
  Sterimol/B4: 12.4325  Sterimol/L: 20.5766 
 
 Surface and Volume Properties
  Accessible surface: 817.675  Positive charged surface: 526.571  Negative charged surface: 291.105  Volume: 460.125
  Hydrophobic surface: 679.379  Hydrophilic surface: 138.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.