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PUBCHEM-ZINC06548668

 MMsINC code: MMs03791760
Type: Neutral
Formula: C21H20N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1c2c(ncc1)cccc2)c1ccccc1
InChI:   InChI=1/C21H20N2O2/c24-21(25)19-11-6-14-23(19)20(15-7-2-1-3-8-15)17-12-13-22-18-10-5-4-9-16(17)18/h1-5,7-10,12-13,19-20H,6,11,14H2,(H,24,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -4.16099  SlogP: 3.9687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312146  Sterimol/B1: 2.53287  Sterimol/B2: 4.48088  Sterimol/B3: 4.81312
  Sterimol/B4: 9.35762  Sterimol/L: 12.9722 
 
 Surface and Volume Properties
  Accessible surface: 534.425  Positive charged surface: 349.382  Negative charged surface: 183.568  Volume: 324.875
  Hydrophobic surface: 463.069  Hydrophilic surface: 71.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.