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CHEMDIV-ZINC00221227

MMsINC code: MMs00843580

Type: Neutral
Formula: C20H22N2O2
SMILES:   O=C1N(CCC1)c1cc(ccc1)C(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C20H22N2O2/c1-15-5-2-6-16(13-15)10-11-21-20(24)17-7-3-8-18(14-17)22-12-4-9-19(22)23/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -4.16293  SlogP: 3.09429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421245  Sterimol/B1: 2.22576  Sterimol/B2: 3.31273  Sterimol/B3: 6.00247
  Sterimol/B4: 6.3535  Sterimol/L: 19.4053 
 
 Surface and Volume Properties
  Accessible surface: 617.708  Positive charged surface: 388.155  Negative charged surface: 229.553  Volume: 326.625
  Hydrophobic surface: 537.824  Hydrophilic surface: 79.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.