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PUBCHEM-ZINC06018587

 MMsINC code: MMs03494213
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1cc(ccc1OC)CCN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O2/c1-23-17-7-6-16(15-18(17)24-2)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)=144.994 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: 0.0329182  Sterimol/B1: 2.14175  Sterimol/B2: 3.06695  Sterimol/B3: 3.64364
  Sterimol/B4: 7.31243  Sterimol/L: 20.0578 
 
 Surface and Volume Properties
  Accessible surface: 626.977  Positive charged surface: 506.182  Negative charged surface: 120.794  Volume: 336.5
  Hydrophobic surface: 586.545  Hydrophilic surface: 40.432
 
 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


MMs03494214
PUBCHEM-ZINC06018587