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CHEMDIV-ZINC03055631

 MMsINC code: MMs00908785
Type: Neutral
Formula: C21H24N2O2
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H24N2O2/c1-16(9-10-17-6-3-2-4-7-17)22-21(25)18-11-13-19(14-12-18)23-15-5-8-20(23)24/h2-4,6-7,11-14,16H,5,8-10,15H2,1H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.21799  SlogP: 3.56447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429778  Sterimol/B1: 2.23221  Sterimol/B2: 2.46006  Sterimol/B3: 4.5562
  Sterimol/B4: 8.63724  Sterimol/L: 18.9868 
 
 Surface and Volume Properties
  Accessible surface: 634.392  Positive charged surface: 395.906  Negative charged surface: 238.485  Volume: 342.875
  Hydrophobic surface: 545.918  Hydrophilic surface: 88.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.