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ASINEX-ZINC02329680

MMsINC code: MMs00269162

Type: Neutral
Formula: C24H21N2O2+
SMILES:   Oc1c2[n+](cccc2ccc1)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C24H20N2O2/c27-18(15-25-14-6-8-17-7-5-13-23(28)24(17)25)16-26-21-11-3-1-9-19(21)20-10-2-4-12-22(20)26/h1-14,18,27H,15-16H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.444 g/mol  logS: -5.10348  SlogP: 4.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115892  Sterimol/B1: 3.04813  Sterimol/B2: 4.41446  Sterimol/B3: 4.73353
  Sterimol/B4: 8.82492  Sterimol/L: 16.7274 
 
 Surface and Volume Properties
  Accessible surface: 608.761  Positive charged surface: 350.141  Negative charged surface: 243.431  Volume: 363.875
  Hydrophobic surface: 537.892  Hydrophilic surface: 70.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.