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PUBCHEM-ZINC03640679

 MMsINC code: MMs03031172
Type: Neutral
Formula: C20H25N3O2
SMILES:   O(C)c1ccc(cc1)Cn1nc(OCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C20H25N3O2/c1-22(2)13-6-14-25-20-18-7-4-5-8-19(18)23(21-20)15-16-9-11-17(24-3)12-10-16/h4-5,7-12H,6,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.84119  SlogP: 3.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597467  Sterimol/B1: 3.6002  Sterimol/B2: 4.47947  Sterimol/B3: 5.46886
  Sterimol/B4: 6.67947  Sterimol/L: 18.0413 
 
 Surface and Volume Properties
  Accessible surface: 652.834  Positive charged surface: 494.942  Negative charged surface: 152.806  Volume: 351.625
  Hydrophobic surface: 606.052  Hydrophilic surface: 46.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03031173
PUBCHEM-ZINC03640679