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IBS-ZINC02442925

 MMsINC code: MMs01866153
Type: Neutral
Formula: C24H26N6O
SMILES:   O1CCCC1CN1CCn2c(nc3cc(Nc4nnc(c5c4cccc5)C)ccc23)C1
InChI:   InChI=1/C24H26N6O/c1-16-19-6-2-3-7-20(19)24(28-27-16)25-17-8-9-22-21(13-17)26-23-15-29(10-11-30(22)23)14-18-5-4-12-31-18/h2-3,6-9,13,18H,4-5,10-12,14-15H2,1H3,(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -5.10325  SlogP: 4.55892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276035  Sterimol/B1: 2.19671  Sterimol/B2: 3.74916  Sterimol/B3: 4.10692
  Sterimol/B4: 8.30991  Sterimol/L: 22.0935 
 
 Surface and Volume Properties
  Accessible surface: 701.597  Positive charged surface: 483.072  Negative charged surface: 208.545  Volume: 401.125
  Hydrophobic surface: 616.901  Hydrophilic surface: 84.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01866154
IBS-ZINC02442925