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IBS-ZINC02276869

 MMsINC code: MMs01822032
Type: Neutral
Formula: C30H30N6O4
SMILES:   O(C)c1cc(ccc1OC)Cc1nc2c(n1CC(=O)N\N=C\c1c(nn(c1O)-c1ccc(cc1)
C)C)cccc2
InChI:   InChI=1/C30H30N6O4/c1-19-9-12-22(13-10-19)36-30(38)23(20(2)34-36)17-31-33-29(37)18-35-25-8-6-5-7-24(25)32-28(35)16-21-11-14-26(39-3)27(15-21)40-4/h5-15,17,38H,16,18H2,1-4H3,(H,33,37)/b31-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.608 g/mol  logS: -6.50434  SlogP: 4.56911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100069  Sterimol/B1: 2.74201  Sterimol/B2: 5.34192  Sterimol/B3: 8.21624
  Sterimol/B4: 8.32851  Sterimol/L: 22.8113 
 
 Surface and Volume Properties
  Accessible surface: 918.547  Positive charged surface: 592.787  Negative charged surface: 325.76  Volume: 513.125
  Hydrophobic surface: 776.325  Hydrophilic surface: 142.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.