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CHEMBRIDGE-ZINC02135110

 MMsINC code: MMs00702967
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(NC1CCCCC1)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H30N2O2/c1-24(2,3)18-15-13-17(14-16-18)22(27)26-21-12-8-7-11-20(21)23(28)25-19-9-5-4-6-10-19/h7-8,11-16,19H,4-6,9-10H2,1-3H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.99172  SlogP: 5.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046426  Sterimol/B1: 2.2738  Sterimol/B2: 4.25957  Sterimol/B3: 4.69537
  Sterimol/B4: 9.39325  Sterimol/L: 17.1928 
 
 Surface and Volume Properties
  Accessible surface: 681.559  Positive charged surface: 455.333  Negative charged surface: 226.226  Volume: 392.125
  Hydrophobic surface: 579.772  Hydrophilic surface: 101.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.