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CHEMBRIDGE-ZINC04980972

 MMsINC code: MMs00818296
Type: Neutral
Formula: C22H30N2O
SMILES:   O(C)c1ccc(CN2CCN(CC2)c2cc(ccc2C)C)c(C)c1C
InChI:   InChI=1/C22H30N2O/c1-16-6-7-17(2)21(14-16)24-12-10-23(11-13-24)15-20-8-9-22(25-5)19(4)18(20)3/h6-9,14H,10-13,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -4.44608  SlogP: 4.51748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13008  Sterimol/B1: 1.969  Sterimol/B2: 3.89805  Sterimol/B3: 5.2468
  Sterimol/B4: 7.73153  Sterimol/L: 17.1181 
 
 Surface and Volume Properties
  Accessible surface: 629.243  Positive charged surface: 468.951  Negative charged surface: 160.292  Volume: 367.5
  Hydrophobic surface: 609.257  Hydrophilic surface: 19.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00818297
CHEMBRIDGE-ZINC04980972