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ASINEX-ZINC04797949

 MMsINC code: MMs00371379
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1cc(cc(OC)c1)CNCc1ccncc1
InChI:   InChI=1/C15H18N2O2/c1-18-14-7-13(8-15(9-14)19-2)11-17-10-12-3-5-16-6-4-12/h3-9,17H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -1.7359  SlogP: 2.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091277  Sterimol/B1: 2.49439  Sterimol/B2: 3.00054  Sterimol/B3: 4.52364
  Sterimol/B4: 7.10161  Sterimol/L: 14.4668 
 
 Surface and Volume Properties
  Accessible surface: 531.051  Positive charged surface: 421.864  Negative charged surface: 109.187  Volume: 264.875
  Hydrophobic surface: 468.521  Hydrophilic surface: 62.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00371380
ASINEX-ZINC04797949