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IBS-ZINC05345516

 MMsINC code: MMs01941283
Type: Neutral
Formula: C23H19N5O3
SMILES:   o1cccc1-c1nc2n(n1)C=NC=1OC3=C(C(C=12)c1cccnc1)C(=O)CC(C3)(C)
C
InChI:   InChI=1/C23H19N5O3/c1-23(2)9-14(29)18-16(10-23)31-22-19(17(18)13-5-3-7-24-11-13)21-26-20(15-6-4-8-30-15)27-28(21)12-25-22/h3-8,11-12,17H,9-10H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=102.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -6.0929  SlogP: 3.9489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130969  Sterimol/B1: 3.54062  Sterimol/B2: 4.00884  Sterimol/B3: 4.97667
  Sterimol/B4: 7.50463  Sterimol/L: 17.6858 
 
 Surface and Volume Properties
  Accessible surface: 654.219  Positive charged surface: 411.451  Negative charged surface: 242.768  Volume: 375.75
  Hydrophobic surface: 478.071  Hydrophilic surface: 176.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.