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CHEMDIV-ZINC00217685

 MMsINC code: MMs00842314
Type: Neutral
Formula: C22H24N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(c2c1cccc2)C(=O)NC1CCCC1
InChI:   InChI=1/C22H24N2O2/c1-15(16-9-3-2-4-10-16)24-20(21(25)23-17-11-5-6-12-17)18-13-7-8-14-19(18)22(24)26/h2-4,7-10,13-15,17,20H,5-6,11-12H2,1H3,(H,23,25)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.77102  SlogP: 4.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171558  Sterimol/B1: 2.27643  Sterimol/B2: 5.87891  Sterimol/B3: 6.36403
  Sterimol/B4: 6.7013  Sterimol/L: 14.0726 
 
 Surface and Volume Properties
  Accessible surface: 605.207  Positive charged surface: 382.591  Negative charged surface: 222.616  Volume: 350.625
  Hydrophobic surface: 542.32  Hydrophilic surface: 62.887
 
 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.