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IBS-ZINC05389406

 MMsINC code: MMs01945271
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C1N=C(NC2(CCCCC2)C1C#N)N1CCc2c(C1)cccc2
InChI:   InChI=1/C19H22N4O/c20-12-16-17(24)21-18(22-19(16)9-4-1-5-10-19)23-11-8-14-6-2-3-7-15(14)13-23/h2-3,6-7,16H,1,4-5,8-11,13H2,(H,21,22,24)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.68602  SlogP: 2.63955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151431  Sterimol/B1: 3.46288  Sterimol/B2: 3.90459  Sterimol/B3: 4.59936
  Sterimol/B4: 6.56404  Sterimol/L: 13.6976 
 
 Surface and Volume Properties
  Accessible surface: 543.745  Positive charged surface: 341.476  Negative charged surface: 202.269  Volume: 317.625
  Hydrophobic surface: 413.391  Hydrophilic surface: 130.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.