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PUBCHEM-ZINC06044741

 MMsINC code: MMs03511175
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(ccc1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-7-6-9-18(15-16)22(25-14-5-4-11-21(25)23(26)27)20-13-12-17-8-2-3-10-19(17)24-20/h2-3,6-10,12-13,15,21-22H,4-5,11,14H2,1H3,(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)=126.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.9896  SlogP: 4.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408219  Sterimol/B1: 2.12402  Sterimol/B2: 4.23302  Sterimol/B3: 5.30791
  Sterimol/B4: 10.0962  Sterimol/L: 13.0577 
 
 Surface and Volume Properties
  Accessible surface: 614.722  Positive charged surface: 374.504  Negative charged surface: 235.363  Volume: 357.875
  Hydrophobic surface: 533.433  Hydrophilic surface: 81.289
 
 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.