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ENAMINE-ZINC03353781

MMsINC code: MMs01391284

Type: Neutral
Formula: C22H21N3O3
SMILES:   o1cccc1CNC(=O)c1ccccc1NCC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C22H21N3O3/c26-21(25-12-11-16-6-1-4-10-20(16)25)15-23-19-9-3-2-8-18(19)22(27)24-14-17-7-5-13-28-17/h1-10,13,23H,11-12,14-15H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.92125  SlogP: 3.47717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170378  Sterimol/B1: 3.17461  Sterimol/B2: 3.21143  Sterimol/B3: 4.81705
  Sterimol/B4: 6.14348  Sterimol/L: 19.9929 
 
 Surface and Volume Properties
  Accessible surface: 661.775  Positive charged surface: 382.794  Negative charged surface: 278.981  Volume: 360.375
  Hydrophobic surface: 566.357  Hydrophilic surface: 95.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.