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CHEMDIV-ZINC00178735

 MMsINC code: MMs00835925
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(C)c1cc(cc(OC)c1O)CN1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C19H25N3O3/c1-24-17-10-16(11-18(25-2)19(17)23)14-22-8-6-21(7-9-22)13-15-4-3-5-20-12-15/h3-5,10-12,23H,6-9,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -1.55163  SlogP: 2.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113428  Sterimol/B1: 2.57105  Sterimol/B2: 2.95782  Sterimol/B3: 4.79665
  Sterimol/B4: 8.58113  Sterimol/L: 15.6739 
 
 Surface and Volume Properties
  Accessible surface: 625.441  Positive charged surface: 525.264  Negative charged surface: 100.176  Volume: 337.625
  Hydrophobic surface: 529.583  Hydrophilic surface: 95.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00835926
CHEMDIV-ZINC00178735