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PUBCHEM-ZINC05480721

 MMsINC code: MMs03281516
Type: Neutral
Formula: C22H36N2
SMILES:   N1C(CC(=CC1CC(C)=C)C(N)(CC(C)=C)CC(C)=C)CC(C)=C
InChI:   InChI=1/C22H36N2/c1-15(2)9-20-11-19(12-21(24-20)10-16(3)4)22(23,13-17(5)6)14-18(7)8/h11,20-21,24H,1,3,5,7,9-10,12-14,23H2,2,4,6,8H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.544 g/mol  logS: -3.68301  SlogP: 5.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190474  Sterimol/B1: 2.52753  Sterimol/B2: 3.14806  Sterimol/B3: 5.47182
  Sterimol/B4: 7.24211  Sterimol/L: 14.6356 
 
 Surface and Volume Properties
  Accessible surface: 598.318  Positive charged surface: 402.473  Negative charged surface: 195.845  Volume: 380.375
  Hydrophobic surface: 472.502  Hydrophilic surface: 125.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03281517
PUBCHEM-ZINC05480721