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VITASM-ZINC02734818

 MMsINC code: MMs03951332
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CC(CC(C1)C)C)C1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C20H32N2/c1-16-5-4-6-19(12-16)15-21-9-7-20(8-10-21)22-13-17(2)11-18(3)14-22/h4-6,12,17-18,20H,7-11,13-15H2,1-3H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.33821  SlogP: 4.20372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619528  Sterimol/B1: 2.66766  Sterimol/B2: 2.99439  Sterimol/B3: 4.82658
  Sterimol/B4: 7.08882  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 601.155  Positive charged surface: 456.037  Negative charged surface: 145.117  Volume: 338.25
  Hydrophobic surface: 551.768  Hydrophilic surface: 49.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03951333
VITASM-ZINC02734818