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PUBCHEM-ZINC06616234

 MMsINC code: MMs03821473
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1)-c1ccccc1)c1ncccc1
InChI:   InChI=1/C24H24N2O2/c27-24(28)22-11-5-7-17-26(22)23(21-10-4-6-16-25-21)20-14-12-19(13-15-20)18-8-2-1-3-9-18/h1-4,6,8-10,12-16,22-23H,5,7,11,17H2,(H,27,28)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -5.09538  SlogP: 4.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132903  Sterimol/B1: 4.19429  Sterimol/B2: 4.27648  Sterimol/B3: 5.60853
  Sterimol/B4: 6.47961  Sterimol/L: 16.3184 
 
 Surface and Volume Properties
  Accessible surface: 625.048  Positive charged surface: 393.041  Negative charged surface: 221.952  Volume: 369.375
  Hydrophobic surface: 561.548  Hydrophilic surface: 63.5
 
 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.