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CHEMBRIDGE-ZINC04977438

 MMsINC code: MMs00816529
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(C)c1c(cccc1OC)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O2/c1-22-16-7-5-6-15(18(16)23-2)14-20-10-12-21(13-11-20)17-8-3-4-9-19-17/h3-9H,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.2808  SlogP: 2.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139034  Sterimol/B1: 2.41971  Sterimol/B2: 3.43954  Sterimol/B3: 5.87459
  Sterimol/B4: 6.52528  Sterimol/L: 16.5264 
 
 Surface and Volume Properties
  Accessible surface: 584.805  Positive charged surface: 473.074  Negative charged surface: 111.731  Volume: 317.375
  Hydrophobic surface: 545.461  Hydrophilic surface: 39.344
 
 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


MMs00816530
CHEMBRIDGE-ZINC04977438