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CHEMDIV-ZINC06821735

 MMsINC code: MMs01044124
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1c(nnc1C(=O)NCC(C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H17N3O2/c1-13(14-8-4-2-5-9-14)12-19-16(22)18-21-20-17(23-18)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,19,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -5.361  SlogP: 3.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028482  Sterimol/B1: 2.28014  Sterimol/B2: 2.32997  Sterimol/B3: 4.91345
  Sterimol/B4: 5.59038  Sterimol/L: 20.0686 
 
 Surface and Volume Properties
  Accessible surface: 587.151  Positive charged surface: 319.055  Negative charged surface: 268.096  Volume: 300
  Hydrophobic surface: 448.487  Hydrophilic surface: 138.664
 
 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.