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ASINEX-ZINC04942909

 MMsINC code: MMs00407310
Type: Neutral
Formula: C15H18N2O
SMILES:   OC(C(NCc1ncccc1)C)c1ccccc1
InChI:   InChI=1/C15H18N2O/c1-12(15(18)13-7-3-2-4-8-13)17-11-14-9-5-6-10-16-14/h2-10,12,15,17-18H,11H2,1H3/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -1.91273  SlogP: 2.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482014  Sterimol/B1: 2.19196  Sterimol/B2: 2.4728  Sterimol/B3: 4.45859
  Sterimol/B4: 5.66881  Sterimol/L: 16.2895 
 
 Surface and Volume Properties
  Accessible surface: 495.725  Positive charged surface: 312.536  Negative charged surface: 183.189  Volume: 253
  Hydrophobic surface: 417.757  Hydrophilic surface: 77.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00407311
ASINEX-ZINC04942909