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COMGENEX-ZINC00736950

 MMsINC code: MMs01125906
Type: Neutral
Formula: C22H28N4O
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(NCCN(C)C)C
InChI:   InChI=1/C22H28N4O/c1-15-10-11-20(16(2)14-15)26-21(17(3)23-12-13-25(4)5)24-19-9-7-6-8-18(19)22(26)27/h6-11,14,17,23H,12-13H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -4.53575  SlogP: 3.53354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13441  Sterimol/B1: 2.01373  Sterimol/B2: 3.24196  Sterimol/B3: 4.95246
  Sterimol/B4: 12.8948  Sterimol/L: 15.4954 
 
 Surface and Volume Properties
  Accessible surface: 660.197  Positive charged surface: 466.702  Negative charged surface: 193.495  Volume: 379.125
  Hydrophobic surface: 598.726  Hydrophilic surface: 61.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01125907
COMGENEX-ZINC00736950