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ASINEX-ZINC04245021

 MMsINC code: MMs00321470
Type: Neutral
Formula: C15H18N2O
SMILES:   OCCCNC(c1ccccc1)c1ncccc1
InChI:   InChI=1/C15H18N2O/c18-12-6-11-17-15(13-7-2-1-3-8-13)14-9-4-5-10-16-14/h1-5,7-10,15,17-18H,6,11-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -1.78729  SlogP: 2.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181827  Sterimol/B1: 2.54258  Sterimol/B2: 3.76106  Sterimol/B3: 3.97234
  Sterimol/B4: 8.57139  Sterimol/L: 14.0375 
 
 Surface and Volume Properties
  Accessible surface: 513.07  Positive charged surface: 350.522  Negative charged surface: 162.547  Volume: 254.25
  Hydrophobic surface: 448.533  Hydrophilic surface: 64.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00321471
ASINEX-ZINC04245021