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ASINEX-ZINC04595180

 MMsINC code: MMs00354300
Type: Neutral
Formula: C17H23N2+
SMILES:   [NH+]12CC(CC1(c1[nH]c3c(c1CC2)cccc3)C)CC
InChI:   InChI=1/C17H22N2/c1-3-12-10-17(2)16-14(8-9-19(17)11-12)13-6-4-5-7-15(13)18-16/h4-7,12,18H,3,8-11H2,1-2H3/p+1/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -3.45521  SlogP: 2.56547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112307  Sterimol/B1: 2.50316  Sterimol/B2: 3.88905  Sterimol/B3: 5.13265
  Sterimol/B4: 5.1878  Sterimol/L: 15.0382 
 
 Surface and Volume Properties
  Accessible surface: 499.596  Positive charged surface: 364.277  Negative charged surface: 129.473  Volume: 276.125
  Hydrophobic surface: 429.827  Hydrophilic surface: 69.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00354301
ASINEX-ZINC04595180