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CHEMBLOCK-ZINC00064456

 MMsINC code: MMs00493117
Type: Neutral
Formula: C21H29N3O
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H29N3O/c1-5-23(6-2)19-13-10-18(11-14-19)22-16-17-9-12-20(15-21(17)25)24(7-3)8-4/h9-16,25H,5-8H2,1-4H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -4.11133  SlogP: 4.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326631  Sterimol/B1: 2.06476  Sterimol/B2: 2.60682  Sterimol/B3: 5.08452
  Sterimol/B4: 6.2382  Sterimol/L: 18.4174 
 
 Surface and Volume Properties
  Accessible surface: 663.987  Positive charged surface: 467.295  Negative charged surface: 196.692  Volume: 367.75
  Hydrophobic surface: 493.473  Hydrophilic surface: 170.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00493118
CHEMBLOCK-ZINC00064456