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ASINEX-ZINC04413557

MMsINC code: MMs00334324

Type: Neutral
Formula: C21H22N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C21H22N2O2/c1-24-21-13-19(15-23-14-17-9-11-22-12-10-17)7-8-20(21)25-16-18-5-3-2-4-6-18/h2-13,23H,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -3.5038  SlogP: 4.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080284  Sterimol/B1: 2.19056  Sterimol/B2: 3.35739  Sterimol/B3: 5.13428
  Sterimol/B4: 8.50327  Sterimol/L: 19.1347 
 
 Surface and Volume Properties
  Accessible surface: 662.53  Positive charged surface: 469.371  Negative charged surface: 193.159  Volume: 343.375
  Hydrophobic surface: 604.197  Hydrophilic surface: 58.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00334325
ASINEX-ZINC04413557