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PUBCHEM-ZINC01998384

MMsINC code: MMs02840791

Type: Neutral
Formula: C18H21NO2
SMILES:   OC(=O)C(CCN1CCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H21NO2/c20-18(21)17(10-13-19-11-3-4-12-19)16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9,17H,3-4,10-13H2,(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.82023  SlogP: 3.4939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145676  Sterimol/B1: 2.39052  Sterimol/B2: 3.88778  Sterimol/B3: 4.45217
  Sterimol/B4: 6.39488  Sterimol/L: 15.0572 
 
 Surface and Volume Properties
  Accessible surface: 536.305  Positive charged surface: 351.539  Negative charged surface: 175.594  Volume: 291.125
  Hydrophobic surface: 457.176  Hydrophilic surface: 79.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.