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PUBCHEM-ZINC03762373

 MMsINC code: MMs03073971
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1c2c(ncc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O2/c1-16-6-8-17(9-7-16)22(25-14-11-18(12-15-25)23(26)27)20-10-13-24-21-5-3-2-4-19(20)21/h2-10,13,18,22H,11-12,14-15H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.39139  SlogP: 4.52472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158347  Sterimol/B1: 2.30814  Sterimol/B2: 3.92863  Sterimol/B3: 4.61066
  Sterimol/B4: 10.6194  Sterimol/L: 15.3334 
 
 Surface and Volume Properties
  Accessible surface: 613.22  Positive charged surface: 397.642  Negative charged surface: 210.963  Volume: 355.625
  Hydrophobic surface: 500.855  Hydrophilic surface: 112.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.