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CHEMBRIDGE-ZINC00636951

 MMsINC code: MMs00637295
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(NC1CCCCC1NC(=O)Nc1ccccc1)Nc1ccccc1
InChI:   InChI=1/C20H24N4O2/c25-19(21-15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-20(26)22-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2,(H2,21,23,25)(H2,22,24,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.22176  SlogP: 3.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873173  Sterimol/B1: 2.14699  Sterimol/B2: 3.42957  Sterimol/B3: 4.48078
  Sterimol/B4: 9.37011  Sterimol/L: 17.8883 
 
 Surface and Volume Properties
  Accessible surface: 647.552  Positive charged surface: 418.999  Negative charged surface: 228.553  Volume: 344.25
  Hydrophobic surface: 543.955  Hydrophilic surface: 103.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.