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PUBCHEM-ZINC03200526

 MMsINC code: MMs03007482
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1688 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: 0.110757  Sterimol/B1: 2.21534  Sterimol/B2: 2.66839  Sterimol/B3: 4.93451
  Sterimol/B4: 7.62357  Sterimol/L: 16.3031 
 
 Surface and Volume Properties
  Accessible surface: 555.953  Positive charged surface: 335.488  Negative charged surface: 220.464  Volume: 325.25
  Hydrophobic surface: 474.347  Hydrophilic surface: 81.606
 
 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.