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CHEMDIV-ZINC03910049

 MMsINC code: MMs00920716
Type: Neutral
Formula: C24H26N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C24H26N2O2/c1-16-10-13-25(14-11-16)24(28)21-19-8-4-5-9-20(19)23(27)26-15-12-17-6-2-3-7-18(17)22(21)26/h2-9,16,21-22H,10-15H2,1H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -4.77117  SlogP: 3.87737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125712  Sterimol/B1: 2.87772  Sterimol/B2: 4.8968  Sterimol/B3: 5.25757
  Sterimol/B4: 7.46464  Sterimol/L: 15.0936 
 
 Surface and Volume Properties
  Accessible surface: 591.679  Positive charged surface: 383.222  Negative charged surface: 208.457  Volume: 368.75
  Hydrophobic surface: 517.232  Hydrophilic surface: 74.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.