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PUBCHEM-ZINC03752946

 MMsINC code: MMs03070506
Type: Neutral
Formula: C24H25NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H25NO2/c1-17-9-2-4-12-19(17)23(25-16-7-6-15-22(25)24(26)27)21-14-8-11-18-10-3-5-13-20(18)21/h2-5,8-14,22-23H,6-7,15-16H2,1H3,(H,26,27)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.469 g/mol  logS: -6.12602  SlogP: 5.27222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365364  Sterimol/B1: 2.33793  Sterimol/B2: 4.32767  Sterimol/B3: 6.73032
  Sterimol/B4: 7.57908  Sterimol/L: 12.8931 
 
 Surface and Volume Properties
  Accessible surface: 574.839  Positive charged surface: 351.848  Negative charged surface: 219.919  Volume: 360.875
  Hydrophobic surface: 513.157  Hydrophilic surface: 61.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.