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PUBCHEM-ZINC06246128

MMsINC code: MMs03635830

Type: Neutral
Formula: C19H25NO
SMILES:   OC(CC(Nc1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C19H25NO/c1-2-3-14-18(21)15-19(16-10-6-4-7-11-16)20-17-12-8-5-9-13-17/h4-13,18-21H,2-3,14-15H2,1H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.50789  SlogP: 4.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111204  Sterimol/B1: 3.72457  Sterimol/B2: 3.94307  Sterimol/B3: 5.55335
  Sterimol/B4: 6.10927  Sterimol/L: 15.2697 
 
 Surface and Volume Properties
  Accessible surface: 583.716  Positive charged surface: 381.136  Negative charged surface: 202.58  Volume: 313
  Hydrophobic surface: 518.519  Hydrophilic surface: 65.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.