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MAYBRIDGE-ZINC01032245

 MMsINC code: MMs02149759
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(C)c1cc(NC(=O)c2cnn(c2CCC)-c2ccccc2)cc(OC)c1
InChI:   InChI=1/C21H23N3O3/c1-4-8-20-19(14-22-24(20)16-9-6-5-7-10-16)21(25)23-15-11-17(26-2)13-18(12-15)27-3/h5-7,9-14H,4,8H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.63992  SlogP: 4.09427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344719  Sterimol/B1: 2.18309  Sterimol/B2: 3.47455  Sterimol/B3: 3.56449
  Sterimol/B4: 8.05585  Sterimol/L: 19.3722 
 
 Surface and Volume Properties
  Accessible surface: 656.11  Positive charged surface: 458.613  Negative charged surface: 197.497  Volume: 359.5
  Hydrophobic surface: 564.975  Hydrophilic surface: 91.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.