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ASINEX-ZINC04967396

 MMsINC code: MMs00416229
Type: Ionized
Formula: C23H28N3O2+
SMILES:   O1c2c(OCC1C[NH+]1CCC(CC1)c1[nH]c3cc(C)c(cc3n1)C)cccc2
InChI:   InChI=1/C23H27N3O2/c1-15-11-19-20(12-16(15)2)25-23(24-19)17-7-9-26(10-8-17)13-18-14-27-21-5-3-4-6-22(21)28-18/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,25)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -4.96365  SlogP: 2.78204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320246  Sterimol/B1: 3.47567  Sterimol/B2: 3.50237  Sterimol/B3: 3.86734
  Sterimol/B4: 7.44822  Sterimol/L: 19.7041 
 
 Surface and Volume Properties
  Accessible surface: 679.846  Positive charged surface: 472.33  Negative charged surface: 207.516  Volume: 382.875
  Hydrophobic surface: 611.608  Hydrophilic surface: 68.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00416228
ASINEX-ZINC04967396