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CHEMBRIDGE-ZINC03684376

 MMsINC code: MMs00754651
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(CC)c1cc(ccc1OC)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O2/c1-3-24-18-14-16(7-8-17(18)23-2)15-21-10-12-22(13-11-21)19-6-4-5-9-20-19/h4-9,14H,3,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.60801  SlogP: 3.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117082  Sterimol/B1: 2.54195  Sterimol/B2: 2.54533  Sterimol/B3: 5.76159
  Sterimol/B4: 8.31861  Sterimol/L: 16.7086 
 
 Surface and Volume Properties
  Accessible surface: 622.618  Positive charged surface: 495.173  Negative charged surface: 127.445  Volume: 336.75
  Hydrophobic surface: 554.862  Hydrophilic surface: 67.756
 
 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


MMs00754652
CHEMBRIDGE-ZINC03684376