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CHEMDIV-ZINC00218765

MMsINC code: MMs00842682

Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NCCC=1CCCCC=1)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C21H28N2O/c1-23-16-18(19-11-5-6-12-20(19)23)10-7-13-21(24)22-15-14-17-8-3-2-4-9-17/h5-6,8,11-12,16H,2-4,7,9-10,13-15H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.82743  SlogP: 4.86687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474636  Sterimol/B1: 2.48854  Sterimol/B2: 2.51653  Sterimol/B3: 5.22563
  Sterimol/B4: 7.32662  Sterimol/L: 19.7096 
 
 Surface and Volume Properties
  Accessible surface: 658.112  Positive charged surface: 482.807  Negative charged surface: 170.555  Volume: 351.375
  Hydrophobic surface: 582.486  Hydrophilic surface: 75.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.