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IBS-ZINC02248150

 MMsINC code: MMs01814707
Type: Neutral
Formula: C30H25N7O
SMILES:   o1cccc1C1N2C(=Nc3n(nc(c13)C)-c1ncccc1)C(=Nc1c2cccc1)Nc1cc(C)
c(cc1)C
InChI:   InChI=1/C30H25N7O/c1-18-13-14-21(17-19(18)2)32-28-30-34-29-26(20(3)35-37(29)25-12-6-7-15-31-25)27(24-11-8-16-38-24)36(30)23-10-5-4-9-22(23)33-28/h4-17,27H,1-3H3,(H,32,33)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=193.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.578 g/mol  logS: -8.09056  SlogP: 6.67636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659703  Sterimol/B1: 3.03141  Sterimol/B2: 5.40292  Sterimol/B3: 6.92176
  Sterimol/B4: 9.45011  Sterimol/L: 17.4518 
 
 Surface and Volume Properties
  Accessible surface: 786.719  Positive charged surface: 468.137  Negative charged surface: 318.582  Volume: 474.75
  Hydrophobic surface: 726.519  Hydrophilic surface: 60.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.