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ASINEX-ZINC05042626

 MMsINC code: MMs00439522
Type: Neutral
Formula: C23H31N2O+
SMILES:   O=C(N(CCCC)C1C2CC[N+](C1)(CC2)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H31N2O/c1-3-4-14-24(22-17-25(2)15-12-19(22)13-16-25)23(26)21-11-7-9-18-8-5-6-10-20(18)21/h5-11,19,22H,3-4,12-17H2,1-2H3/q+1/t19-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -4.89216  SlogP: 4.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227625  Sterimol/B1: 2.19987  Sterimol/B2: 3.49093  Sterimol/B3: 4.8442
  Sterimol/B4: 8.62828  Sterimol/L: 13.7986 
 
 Surface and Volume Properties
  Accessible surface: 580.126  Positive charged surface: 419.001  Negative charged surface: 155.527  Volume: 367.75
  Hydrophobic surface: 497.736  Hydrophilic surface: 82.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.