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ASINEX-ZINC03899389

 MMsINC code: MMs00292783
Type: Neutral
Formula: C21H27N
SMILES:   n1cc(ccc1-c1ccc(cc1)C1CCC(CC1)CC)CC
InChI:   InChI=1/C21H27N/c1-3-16-5-8-18(9-6-16)19-10-12-20(13-11-19)21-14-7-17(4-2)15-22-21/h7,10-16,18H,3-6,8-9H2,1-2H3/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -7.17603  SlogP: 5.99477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415802  Sterimol/B1: 2.68404  Sterimol/B2: 4.03888  Sterimol/B3: 4.55236
  Sterimol/B4: 5.12574  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 585.435  Positive charged surface: 398.443  Negative charged surface: 181.814  Volume: 326.125
  Hydrophobic surface: 524.704  Hydrophilic surface: 60.731
 
 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.