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PUBCHEM-ZINC03686178

 MMsINC code: MMs03041524
Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1ccc(cc1)CC)c(ccc2C)C
InChI:   InChI=1/C22H28N2/c1-4-17-10-12-18(13-11-17)22-19(7-5-6-14-23)20-15(2)8-9-16(3)21(20)24-22/h8-13,24H,4-7,14,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -5.82342  SlogP: 5.29548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917986  Sterimol/B1: 3.0727  Sterimol/B2: 3.96783  Sterimol/B3: 4.55882
  Sterimol/B4: 9.68946  Sterimol/L: 16.0061 
 
 Surface and Volume Properties
  Accessible surface: 630.161  Positive charged surface: 429.429  Negative charged surface: 196.131  Volume: 354.625
  Hydrophobic surface: 523.876  Hydrophilic surface: 106.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041525
PUBCHEM-ZINC03686178