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ASINEX-ZINC04688763

 MMsINC code: MMs00359971
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)=97.4482 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: 0.0914225  Sterimol/B1: 2.86491  Sterimol/B2: 3.05519  Sterimol/B3: 3.92349
  Sterimol/B4: 5.51683  Sterimol/L: 15.5368 
 
 Surface and Volume Properties
  Accessible surface: 519.311  Positive charged surface: 394.889  Negative charged surface: 124.422  Volume: 294.125
  Hydrophobic surface: 512.684  Hydrophilic surface: 6.6270000000001
 
 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


MMs00359972
ASINEX-ZINC04688763