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PUBCHEM-ZINC06044571

 MMsINC code: MMs03510992
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc2c(cc1)cccc2)c1ncc(cc1)C
InChI:   InChI=1/C23H24N2O2/c1-16-9-12-20(24-15-16)22(25-13-5-4-8-21(25)23(26)27)19-11-10-17-6-2-3-7-18(17)14-19/h2-3,6-7,9-12,14-15,21-22H,4-5,8,13H2,1H3,(H,26,27)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.70735  SlogP: 4.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263395  Sterimol/B1: 2.10232  Sterimol/B2: 3.87501  Sterimol/B3: 6.00688
  Sterimol/B4: 10.1526  Sterimol/L: 14.3009 
 
 Surface and Volume Properties
  Accessible surface: 612.815  Positive charged surface: 388.702  Negative charged surface: 212.57  Volume: 357.875
  Hydrophobic surface: 536.598  Hydrophilic surface: 76.217
 
 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.