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CHEMSTAR-ZINC04018672

 MMsINC code: MMs01088783
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(Nc1cc(nc2c1cccc2)N(C)C)CNC(C)c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-15(16-9-5-4-6-10-16)22-14-21(26)24-19-13-20(25(2)3)23-18-12-8-7-11-17(18)19/h4-13,15,22H,14H2,1-3H3,(H,23,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.27623  SlogP: 3.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301464  Sterimol/B1: 2.4317  Sterimol/B2: 3.72847  Sterimol/B3: 4.3921
  Sterimol/B4: 8.19226  Sterimol/L: 17.4962 
 
 Surface and Volume Properties
  Accessible surface: 654.909  Positive charged surface: 448.054  Negative charged surface: 201.543  Volume: 354.125
  Hydrophobic surface: 570.381  Hydrophilic surface: 84.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01088784
CHEMSTAR-ZINC04018672