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CHEMDIV-ZINC02456489

 MMsINC code: MMs00876209
Type: Neutral
Formula: C24H28N2O2
SMILES:   O=C1Nc2c(cc(cc2)C)C(N(C1)C(=O)CCC1CCCC1)c1ccccc1
InChI:   InChI=1/C24H28N2O2/c1-17-11-13-21-20(15-17)24(19-9-3-2-4-10-19)26(16-22(27)25-21)23(28)14-12-18-7-5-6-8-18/h2-4,9-11,13,15,18,24H,5-8,12,14,16H2,1H3,(H,25,27)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -6.70096  SlogP: 4.93102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135552  Sterimol/B1: 2.39589  Sterimol/B2: 2.73532  Sterimol/B3: 6.78465
  Sterimol/B4: 9.63293  Sterimol/L: 16.6886 
 
 Surface and Volume Properties
  Accessible surface: 661.332  Positive charged surface: 432.318  Negative charged surface: 229.014  Volume: 380.625
  Hydrophobic surface: 572.057  Hydrophilic surface: 89.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.