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COMGENEX-ZINC04381753

 MMsINC code: MMs01135601
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCc1ccccc1)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C26H27N3O2/c1-19-9-8-14-25-28-18-23(29(19)25)22(21-12-6-7-13-24(21)31-2)17-26(30)27-16-15-20-10-4-3-5-11-20/h3-14,18,22H,15-17H2,1-2H3,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.68653  SlogP: 4.66017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136776  Sterimol/B1: 3.10376  Sterimol/B2: 4.02317  Sterimol/B3: 5.67538
  Sterimol/B4: 9.03686  Sterimol/L: 18.8983 
 
 Surface and Volume Properties
  Accessible surface: 714.862  Positive charged surface: 461.215  Negative charged surface: 253.646  Volume: 417.375
  Hydrophobic surface: 663.123  Hydrophilic surface: 51.739
 
 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.