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PUBCHEM-ZINC02860699

 MMsINC code: MMs02943846
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CC)c1cc(ccc1OCC=C)CNCc1cccnc1
InChI:   InChI=1/C18H22N2O2/c1-3-10-22-17-8-7-15(11-18(17)21-4-2)12-20-14-16-6-5-9-19-13-16/h3,5-9,11,13,20H,1,4,10,12,14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.55934  SlogP: 3.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824485  Sterimol/B1: 2.43186  Sterimol/B2: 3.73464  Sterimol/B3: 4.50692
  Sterimol/B4: 8.83972  Sterimol/L: 17.9065 
 
 Surface and Volume Properties
  Accessible surface: 620.509  Positive charged surface: 436.798  Negative charged surface: 183.711  Volume: 313
  Hydrophobic surface: 486.169  Hydrophilic surface: 134.34
 
 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


MMs02943847
PUBCHEM-ZINC02860699