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ASINEX-ZINC02271235

 MMsINC code: MMs00266978
Type: Neutral
Formula: C23H30N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)CCCCCC
InChI:   InChI=1/C23H30N2O/c1-3-4-5-9-16-23(26)25-18(2)17-21(20-14-10-11-15-22(20)25)24-19-12-7-6-8-13-19/h6-8,10-15,18,21,24H,3-5,9,16-17H2,1-2H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -5.99317  SlogP: 6.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031407  Sterimol/B1: 3.65506  Sterimol/B2: 3.87426  Sterimol/B3: 4.73963
  Sterimol/B4: 5.80985  Sterimol/L: 21.2448 
 
 Surface and Volume Properties
  Accessible surface: 650.404  Positive charged surface: 441.954  Negative charged surface: 208.45  Volume: 369.5
  Hydrophobic surface: 576.745  Hydrophilic surface: 73.659
 
 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.