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CHEMDIV-ZINC04663434

 MMsINC code: MMs00940365
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)C(CC)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-3-22(20-12-6-4-7-13-20)26(29)28-19(2)18-24(23-16-10-11-17-25(23)28)27-21-14-8-5-9-15-21/h4-17,19,22,24,27H,3,18H2,1-2H3/t19-,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.26952  SlogP: 6.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852649  Sterimol/B1: 2.79275  Sterimol/B2: 2.89186  Sterimol/B3: 4.83649
  Sterimol/B4: 7.92469  Sterimol/L: 18.6986 
 
 Surface and Volume Properties
  Accessible surface: 636.76  Positive charged surface: 383.799  Negative charged surface: 252.961  Volume: 393
  Hydrophobic surface: 566.832  Hydrophilic surface: 69.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.