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CHEMDIV-ZINC05189718

 MMsINC code: MMs00994779
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(CC)C)C(=O)NCc1ccccc1C
InChI:   InChI=1/C22H26N2O2/c1-4-15(2)20(21(25)23-13-17-10-6-5-9-16(17)3)24-14-18-11-7-8-12-19(18)22(24)26/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.20778  SlogP: 4.21472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136021  Sterimol/B1: 2.29658  Sterimol/B2: 2.80291  Sterimol/B3: 5.53432
  Sterimol/B4: 7.57222  Sterimol/L: 17.9917 
 
 Surface and Volume Properties
  Accessible surface: 624.344  Positive charged surface: 388.92  Negative charged surface: 235.423  Volume: 358.875
  Hydrophobic surface: 544.978  Hydrophilic surface: 79.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.