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ASINEX-ZINC03894875

 MMsINC code: MMs00292324
Type: Neutral
Formula: C24H33N
SMILES:   n1cc(ccc1-c1ccc(cc1)C1CCC(CC1)CCCCC)CC
InChI:   InChI=1/C24H33N/c1-3-5-6-7-20-8-11-21(12-9-20)22-13-15-23(16-14-22)24-17-10-19(4-2)18-25-24/h10,13-18,20-21H,3-9,11-12H2,1-2H3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.535 g/mol  logS: -8.72169  SlogP: 7.16507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377163  Sterimol/B1: 2.09723  Sterimol/B2: 3.57799  Sterimol/B3: 3.59873
  Sterimol/B4: 9.41582  Sterimol/L: 19.5378 
 
 Surface and Volume Properties
  Accessible surface: 674.241  Positive charged surface: 479.328  Negative charged surface: 189.826  Volume: 378.5
  Hydrophobic surface: 612.221  Hydrophilic surface: 62.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.