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ASINEX-ZINC00277377

MMsINC code: MMs00106406

Type: Neutral
Formula: C17H18N2O
SMILES:   o1c2c(nc1-c1ccc(N)cc1)cc(cc2)C(CC)C
InChI:   InChI=1/C17H18N2O/c1-3-11(2)13-6-9-16-15(10-13)19-17(20-16)12-4-7-14(18)8-5-12/h4-11H,3,18H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.344 g/mol  logS: -6.44101  SlogP: 4.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293122  Sterimol/B1: 2.41055  Sterimol/B2: 3.02651  Sterimol/B3: 4.82151
  Sterimol/B4: 5.41075  Sterimol/L: 17.6336 
 
 Surface and Volume Properties
  Accessible surface: 531.275  Positive charged surface: 341.838  Negative charged surface: 189.437  Volume: 271.5
  Hydrophobic surface: 388.362  Hydrophilic surface: 142.913
 
 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.