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CHEMBRIDGE-ZINC04947541

 MMsINC code: MMs00812402
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(C)c1cc(cc(OC)c1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O2/c1-22-16-11-15(12-17(13-16)23-2)14-20-7-9-21(10-8-20)18-5-3-4-6-19-18/h3-6,11-13H,7-10,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.242 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: 0.106316  Sterimol/B1: 2.43958  Sterimol/B2: 3.40094  Sterimol/B3: 5.23323
  Sterimol/B4: 7.17893  Sterimol/L: 16.6331 
 
 Surface and Volume Properties
  Accessible surface: 589.424  Positive charged surface: 479.116  Negative charged surface: 110.308  Volume: 315.75
  Hydrophobic surface: 539.153  Hydrophilic surface: 50.271
 
 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


MMs00812403
CHEMBRIDGE-ZINC04947541