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CHEMBLOCK-ZINC04776620

 MMsINC code: MMs00579157
Type: Neutral
Formula: C17H23N3O2
SMILES:   o1nc(cc1CN1CCN(CC1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O2/c1-3-19-8-10-20(11-9-19)13-16-12-17(18-22-16)14-4-6-15(21-2)7-5-14/h4-7,12H,3,8-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.8751  SlogP: 2.7541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780538  Sterimol/B1: 2.16195  Sterimol/B2: 3.73441  Sterimol/B3: 4.256
  Sterimol/B4: 6.45842  Sterimol/L: 18.5792 
 
 Surface and Volume Properties
  Accessible surface: 576.21  Positive charged surface: 430.956  Negative charged surface: 145.253  Volume: 305
  Hydrophobic surface: 507.703  Hydrophilic surface: 68.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00579158
CHEMBLOCK-ZINC04776620