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PUBCHEM-ZINC05996306

 MMsINC code: MMs03480274
Type: Neutral
Formula: C22H24N4O4
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC(=O)CCNC)ccc2NC(=O)CCNC
InChI:   InChI=1/C22H24N4O4/c1-23-11-9-17(27)25-15-7-8-16(26-18(28)10-12-24-2)20-19(15)21(29)13-5-3-4-6-14(13)22(20)30/h3-8,23-24H,9-12H2,1-2H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -3.5869  SlogP: 1.558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172463  Sterimol/B1: 2.337  Sterimol/B2: 2.67337  Sterimol/B3: 3.15661
  Sterimol/B4: 12.3423  Sterimol/L: 20.0716 
 
 Surface and Volume Properties
  Accessible surface: 705.03  Positive charged surface: 514.175  Negative charged surface: 190.856  Volume: 383.75
  Hydrophobic surface: 528.923  Hydrophilic surface: 176.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03480275
PUBCHEM-ZINC05996306