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PUBCHEM-ZINC03689113

 MMsINC code: MMs03042876
Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(cccc2C(CC)C)c(CCCCN)c1-c1ccccc1
InChI:   InChI=1/C22H28N2/c1-3-16(2)18-13-9-14-20-19(12-7-8-15-23)21(24-22(18)20)17-10-5-4-6-11-17/h4-6,9-11,13-14,16,24H,3,7-8,12,15,23H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -5.90602  SlogP: 5.62977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839106  Sterimol/B1: 3.36373  Sterimol/B2: 4.24392  Sterimol/B3: 5.86153
  Sterimol/B4: 6.46746  Sterimol/L: 16.9293 
 
 Surface and Volume Properties
  Accessible surface: 638.816  Positive charged surface: 435.042  Negative charged surface: 198.537  Volume: 353.5
  Hydrophobic surface: 515.589  Hydrophilic surface: 123.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042877
PUBCHEM-ZINC03689113