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PUBCHEM-ZINC05509322

 MMsINC code: MMs03291274
Type: Neutral
Formula: C20H21N3O2
SMILES:   O=C1N(CC2N(C)C(=O)NC(C12)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C20H21N3O2/c1-13-8-6-7-11-15(13)23-12-16-17(19(23)24)18(21-20(25)22(16)2)14-9-4-3-5-10-14/h3-11,16-18H,12H2,1-2H3,(H,21,25)/t16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -3.37131  SlogP: 2.81822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23296  Sterimol/B1: 2.28049  Sterimol/B2: 5.34643  Sterimol/B3: 5.49682
  Sterimol/B4: 5.81184  Sterimol/L: 13.5039 
 
 Surface and Volume Properties
  Accessible surface: 539.214  Positive charged surface: 355.176  Negative charged surface: 184.038  Volume: 325
  Hydrophobic surface: 477.267  Hydrophilic surface: 61.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.