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PUBCHEM-ZINC03687054

 MMsINC code: MMs03041814
Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(cc(cc2)CC)c(CCCCN)c1-c1ccc(cc1C)C
InChI:   InChI=1/C22H28N2/c1-4-17-9-11-21-20(14-17)19(7-5-6-12-23)22(24-21)18-10-8-15(2)13-16(18)3/h8-11,13-14,24H,4-7,12,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -6.13687  SlogP: 5.29548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114661  Sterimol/B1: 3.40473  Sterimol/B2: 4.99312  Sterimol/B3: 5.63738
  Sterimol/B4: 7.37581  Sterimol/L: 16.6224 
 
 Surface and Volume Properties
  Accessible surface: 645.379  Positive charged surface: 445.255  Negative charged surface: 196.574  Volume: 352.625
  Hydrophobic surface: 532.804  Hydrophilic surface: 112.575
 
 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


MMs03041815
PUBCHEM-ZINC03687054