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PUBCHEM-ZINC06018002

 MMsINC code: MMs03493793
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1ccc(OC)cc1CCN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O2/c1-23-17-6-7-18(24-2)16(15-17)8-10-21-11-13-22(14-12-21)19-5-3-4-9-20-19/h3-7,9,15H,8,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.34227  SlogP: 2.46347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333091  Sterimol/B1: 2.50828  Sterimol/B2: 3.16911  Sterimol/B3: 3.49111
  Sterimol/B4: 8.38851  Sterimol/L: 18.966 
 
 Surface and Volume Properties
  Accessible surface: 624.155  Positive charged surface: 505.754  Negative charged surface: 118.4  Volume: 335.25
  Hydrophobic surface: 588.823  Hydrophilic surface: 35.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03493794
PUBCHEM-ZINC06018002