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CHEMDIV-ZINC06796185

 MMsINC code: MMs01025301
Type: Neutral
Formula: C20H23N3O3
SMILES:   O1c2cccnc2N(CC(=O)NCCC(C)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C20H23N3O3/c1-14(2)10-12-21-17(24)13-23-19-16(9-6-11-22-19)26-18(20(23)25)15-7-4-3-5-8-15/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.23321  SlogP: 2.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137207  Sterimol/B1: 4.4697  Sterimol/B2: 4.5499  Sterimol/B3: 5.68204
  Sterimol/B4: 5.81364  Sterimol/L: 15.8126 
 
 Surface and Volume Properties
  Accessible surface: 621.762  Positive charged surface: 425.641  Negative charged surface: 196.121  Volume: 344.375
  Hydrophobic surface: 489.583  Hydrophilic surface: 132.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.