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NCID-ZINC05758991

 MMsINC code: MMs02495133
Type: Neutral
Formula: C21H24N2O2
SMILES:   o1nc(c2c1cccc2)\C=C/c1ccccc1OCCN(CC)CC
InChI:   InChI=1/C21H24N2O2/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19/h5-14H,3-4,15-16H2,1-2H3/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.8808  SlogP: 4.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703063  Sterimol/B1: 2.10379  Sterimol/B2: 5.45559  Sterimol/B3: 5.58966
  Sterimol/B4: 5.99936  Sterimol/L: 17.1277 
 
 Surface and Volume Properties
  Accessible surface: 620.082  Positive charged surface: 394.879  Negative charged surface: 220.194  Volume: 348.625
  Hydrophobic surface: 566.298  Hydrophilic surface: 53.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02495134
NCID-ZINC05758991