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CHEMBLOCK-ZINC04626200

 MMsINC code: MMs00566177
Type: Neutral
Formula: C18H23N3O3
SMILES:   O1C(CCc2ccccc2)(C)C(O)(N(CCc2[nH]cnc2)C1=O)C
InChI:   InChI=1/C18H23N3O3/c1-17(10-8-14-6-4-3-5-7-14)18(2,23)21(16(22)24-17)11-9-15-12-19-13-20-15/h3-7,12-13,23H,8-11H2,1-2H3,(H,19,20)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.00827  SlogP: 2.50434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922461  Sterimol/B1: 2.17967  Sterimol/B2: 4.13208  Sterimol/B3: 4.27033
  Sterimol/B4: 7.90755  Sterimol/L: 17.3945 
 
 Surface and Volume Properties
  Accessible surface: 583.678  Positive charged surface: 388.585  Negative charged surface: 195.093  Volume: 320.875
  Hydrophobic surface: 425.14  Hydrophilic surface: 158.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00566178
CHEMBLOCK-ZINC04626200