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PUBCHEM-ZINC01029158

 MMsINC code: MMs02759997
Type: Neutral
Formula: C18H23N3O3
SMILES:   O(C)c1cc(cc(OC)c1O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O3/c1-23-15-11-14(12-16(24-2)18(15)22)13-20-7-9-21(10-8-20)17-5-3-4-6-19-17/h3-6,11-12,22H,7-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -1.91885  SlogP: 2.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109792  Sterimol/B1: 2.47233  Sterimol/B2: 3.84408  Sterimol/B3: 4.13701
  Sterimol/B4: 9.16698  Sterimol/L: 16.3562 
 
 Surface and Volume Properties
  Accessible surface: 604.441  Positive charged surface: 493.247  Negative charged surface: 111.194  Volume: 321.25
  Hydrophobic surface: 509.936  Hydrophilic surface: 94.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02759998
PUBCHEM-ZINC01029158