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VITASM-ZINC02734820

 MMsINC code: MMs03951336
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6175 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: 0.115108  Sterimol/B1: 2.55287  Sterimol/B2: 3.95502  Sterimol/B3: 4.8079
  Sterimol/B4: 6.60989  Sterimol/L: 16.3299 
 
 Surface and Volume Properties
  Accessible surface: 594.796  Positive charged surface: 448.83  Negative charged surface: 145.966  Volume: 337.875
  Hydrophobic surface: 547.925  Hydrophilic surface: 46.871
 
 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


MMs03951337
VITASM-ZINC02734820