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ASINEX-ZINC02250464

 MMsINC code: MMs00266326
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(N1c2c(cccc2C)C(Nc2ccccc2C)CC1C)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O/c1-17-12-14-21(15-13-17)26(29)28-20(4)16-24(22-10-7-9-19(3)25(22)28)27-23-11-6-5-8-18(23)2/h5-15,20,24,27H,16H2,1-4H3/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.28592  SlogP: 6.29956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958504  Sterimol/B1: 2.96407  Sterimol/B2: 3.68952  Sterimol/B3: 4.92279
  Sterimol/B4: 7.49033  Sterimol/L: 18.2108 
 
 Surface and Volume Properties
  Accessible surface: 646.988  Positive charged surface: 395.974  Negative charged surface: 251.014  Volume: 391.75
  Hydrophobic surface: 614.999  Hydrophilic surface: 31.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.