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ASINEX-ZINC04134019

 MMsINC code: MMs00309529
Type: Neutral
Formula: C20H28N2
SMILES:   N1(CCN(CC1)CC1C2CC(C1)C=C2)Cc1ccccc1C
InChI:   InChI=1/C20H28N2/c1-16-4-2-3-5-19(16)14-21-8-10-22(11-9-21)15-20-13-17-6-7-18(20)12-17/h2-7,17-18,20H,8-15H2,1H3/t17-,18+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -3.20021  SlogP: 3.59122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825244  Sterimol/B1: 2.02771  Sterimol/B2: 3.22759  Sterimol/B3: 4.5175
  Sterimol/B4: 6.53435  Sterimol/L: 16.6863 
 
 Surface and Volume Properties
  Accessible surface: 568.85  Positive charged surface: 435.274  Negative charged surface: 133.577  Volume: 326.5
  Hydrophobic surface: 535.854  Hydrophilic surface: 32.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00309530
ASINEX-ZINC04134019