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PUBCHEM-ZINC04542556

 MMsINC code: MMs03131536
Type: Neutral
Formula: C20H23N3O
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(NCCN(C)C)c1
InChI:   InChI=1/C20H23N3O/c1-23(2)13-12-21-20-14-19(15-8-10-16(24-3)11-9-15)22-18-7-5-4-6-17(18)20/h4-11,14H,12-13H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -4.11333  SlogP: 3.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229532  Sterimol/B1: 2.44456  Sterimol/B2: 2.74164  Sterimol/B3: 3.8439
  Sterimol/B4: 11.1311  Sterimol/L: 15.8501 
 
 Surface and Volume Properties
  Accessible surface: 620.615  Positive charged surface: 441.328  Negative charged surface: 166.808  Volume: 334.375
  Hydrophobic surface: 576.238  Hydrophilic surface: 44.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03131537
PUBCHEM-ZINC04542556