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ASINEX-ZINC00377678

 MMsINC code: MMs00126522
Type: Neutral
Formula: C22H25N3O
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccc(cc1)CC
InChI:   InChI=1/C22H25N3O/c1-4-15-7-9-16(10-8-15)21-18-12-11-17(25(5-2)6-3)13-20(18)26-22(24)19(21)14-23/h7-13,21H,4-6,24H2,1-3H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -5.85842  SlogP: 4.31335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1026  Sterimol/B1: 2.56719  Sterimol/B2: 3.99326  Sterimol/B3: 5.25556
  Sterimol/B4: 7.82661  Sterimol/L: 16.5061 
 
 Surface and Volume Properties
  Accessible surface: 636.954  Positive charged surface: 415.14  Negative charged surface: 221.814  Volume: 362
  Hydrophobic surface: 430.328  Hydrophilic surface: 206.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.