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IBS-ZINC01471266

 MMsINC code: MMs01770165
Type: Neutral
Formula: C31H28N4O4
SMILES:   O1C2=C(C(C(C#N)=C1N)c1cc(OCC)c(OCc3ccccc3)cc1)C(=O)N(Cc1cccn
c1)C(=C2)C
InChI:   InChI=1/C31H28N4O4/c1-3-37-26-15-23(11-12-25(26)38-19-21-8-5-4-6-9-21)28-24(16-32)30(33)39-27-14-20(2)35(31(36)29(27)28)18-22-10-7-13-34-17-22/h4-15,17,28H,3,18-19,33H2,1-2H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.589 g/mol  logS: -6.57077  SlogP: 5.60008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248474  Sterimol/B1: 2.44896  Sterimol/B2: 6.6204  Sterimol/B3: 8.28698
  Sterimol/B4: 9.06892  Sterimol/L: 18.1563 
 
 Surface and Volume Properties
  Accessible surface: 840.126  Positive charged surface: 527.618  Negative charged surface: 312.509  Volume: 498.75
  Hydrophobic surface: 644.983  Hydrophilic surface: 195.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.