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PUBCHEM-ZINC05386071

 MMsINC code: MMs03254853
Type: Neutral
Formula: C20H23N3O
SMILES:   Oc1c2cc(N(C)C)ccc2nc(C)c1CNCc1ccccc1
InChI:   InChI=1/C20H23N3O/c1-14-18(13-21-12-15-7-5-4-6-8-15)20(24)17-11-16(23(2)3)9-10-19(17)22-14/h4-11,21H,12-13H2,1-3H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.36067  SlogP: 4.13742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723526  Sterimol/B1: 2.18608  Sterimol/B2: 3.82959  Sterimol/B3: 3.85424
  Sterimol/B4: 8.57966  Sterimol/L: 17.3366 
 
 Surface and Volume Properties
  Accessible surface: 610.262  Positive charged surface: 422.577  Negative charged surface: 182.374  Volume: 330.875
  Hydrophobic surface: 539.166  Hydrophilic surface: 71.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03254854
PUBCHEM-ZINC05386071