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PUBCHEM-ZINC03688253

 MMsINC code: MMs03042606
Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1ccc(cc1C)C)c(cc(c2)C)C
InChI:   InChI=1/C22H28N2/c1-14-8-9-18(16(3)11-14)22-19(7-5-6-10-23)21-17(4)12-15(2)13-20(21)24-22/h8-9,11-13,24H,5-7,10,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -6.09557  SlogP: 5.34995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136212  Sterimol/B1: 2.58667  Sterimol/B2: 3.56915  Sterimol/B3: 4.81915
  Sterimol/B4: 9.69825  Sterimol/L: 15.8345 
 
 Surface and Volume Properties
  Accessible surface: 623.23  Positive charged surface: 423.894  Negative charged surface: 195.619  Volume: 351.375
  Hydrophobic surface: 534.664  Hydrophilic surface: 88.566
 
 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


MMs03042607
PUBCHEM-ZINC03688253