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ASINEX-ZINC04688762

 MMsINC code: MMs00359969
Type: Neutral
Formula: C18H26N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)C1C2CC(C1)CC2
InChI:   InChI=1/C18H26N2/c1-2-4-15(5-3-1)14-19-8-10-20(11-9-19)18-13-16-6-7-17(18)12-16/h1-5,16-18H,6-14H2/t16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -2.87393  SlogP: 3.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801757  Sterimol/B1: 2.84301  Sterimol/B2: 2.94731  Sterimol/B3: 4.1871
  Sterimol/B4: 5.61103  Sterimol/L: 16.0114 
 
 Surface and Volume Properties
  Accessible surface: 531.345  Positive charged surface: 402.734  Negative charged surface: 128.61  Volume: 296.75
  Hydrophobic surface: 524.737  Hydrophilic surface: 6.6080000000001
 
 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


MMs00359970
ASINEX-ZINC04688762