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IBS-ZINC04811507

 MMsINC code: MMs01895168
Type: Neutral
Formula: C27H23N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(cc3)C)C13c1c(N(CC=C)C3=O)cccc1)cccc2
InChI:   InChI=1/C27H23N3O2/c1-3-16-29-23-10-6-5-9-21(23)27(26(29)31)30-24(20-8-4-7-11-25(20)32-27)17-22(28-30)19-14-12-18(2)13-15-19/h3-15,24H,1,16-17H2,2H3/t24-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=144.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.59426  SlogP: 5.33112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129556  Sterimol/B1: 4.36543  Sterimol/B2: 4.40302  Sterimol/B3: 6.38115
  Sterimol/B4: 8.51847  Sterimol/L: 16.2279 
 
 Surface and Volume Properties
  Accessible surface: 696.041  Positive charged surface: 399.732  Negative charged surface: 296.308  Volume: 413.625
  Hydrophobic surface: 600.898  Hydrophilic surface: 95.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.