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ASINEX-ZINC01824866

 MMsINC code: MMs00258736
Type: Neutral
Formula: C15H20N2O
SMILES:   OCCNC1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C15H20N2O/c1-10-5-6-13-12(9-10)11-3-2-4-14(15(11)17-13)16-7-8-18/h5-6,9,14,16-18H,2-4,7-8H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.42699  SlogP: 2.53109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408813  Sterimol/B1: 2.64855  Sterimol/B2: 3.33833  Sterimol/B3: 4.411
  Sterimol/B4: 5.66189  Sterimol/L: 15.1335 
 
 Surface and Volume Properties
  Accessible surface: 498.484  Positive charged surface: 364.884  Negative charged surface: 127.971  Volume: 254.125
  Hydrophobic surface: 413.313  Hydrophilic surface: 85.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00258737
ASINEX-ZINC01824866