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CHEMBRIDGE-ZINC04675121

 MMsINC code: MMs00775919
Type: Neutral
Formula: C22H26N4O3
SMILES:   O=C(NC(C(=O)N1CCN(CC1)C)C)c1ccccc1NC(=O)c1ccccc1
InChI:   InChI=1/C22H26N4O3/c1-16(22(29)26-14-12-25(2)13-15-26)23-21(28)18-10-6-7-11-19(18)24-20(27)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,28)(H,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -3.94152  SlogP: 1.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338527  Sterimol/B1: 2.13991  Sterimol/B2: 5.11257  Sterimol/B3: 6.88546
  Sterimol/B4: 6.93454  Sterimol/L: 18.2879 
 
 Surface and Volume Properties
  Accessible surface: 683.318  Positive charged surface: 466.358  Negative charged surface: 216.96  Volume: 385.625
  Hydrophobic surface: 579.516  Hydrophilic surface: 103.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00775920
CHEMBRIDGE-ZINC04675121