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ASINEX-ZINC04833250

 MMsINC code: MMs00376092
Type: Neutral
Formula: C24H40NO3+
SMILES:   O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CCC[N+](CCC)(CC)CC
InChI:   InChI=1/C24H40NO3/c1-4-18-25(5-2,6-3)19-13-20-28-23(26)24(27,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7,9-10,14-15,22,27H,4-6,8,11-13,16-20H2,1-3H3/q+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.588 g/mol  logS: -4.89112  SlogP: 4.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054986  Sterimol/B1: 2.91755  Sterimol/B2: 4.45028  Sterimol/B3: 5.04172
  Sterimol/B4: 7.32418  Sterimol/L: 19.4199 
 
 Surface and Volume Properties
  Accessible surface: 711.507  Positive charged surface: 514.497  Negative charged surface: 197.01  Volume: 420.125
  Hydrophobic surface: 591.418  Hydrophilic surface: 120.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.