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MAYBRIDGE-ZINC00147311

 MMsINC code: MMs02140903
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(C)c1ccc(NC(=O)c2cnn(c2CCC)-c2ccccc2)cc1
InChI:   InChI=1/C20H21N3O2/c1-3-7-19-18(14-21-23(19)16-8-5-4-6-9-16)20(24)22-15-10-12-17(25-2)13-11-15/h4-6,8-14H,3,7H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.58954  SlogP: 4.08567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405029  Sterimol/B1: 1.98415  Sterimol/B2: 2.49345  Sterimol/B3: 4.23642
  Sterimol/B4: 7.93527  Sterimol/L: 19.7405 
 
 Surface and Volume Properties
  Accessible surface: 606.516  Positive charged surface: 405.154  Negative charged surface: 201.362  Volume: 334.25
  Hydrophobic surface: 530.593  Hydrophilic surface: 75.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.