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PUBCHEM-ZINC04861775

 MMsINC code: MMs03179610
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1cc(ccc1)CNC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O2/c1-28-18-6-4-5-16(13-18)14-23-21(27)15-26-11-9-17(10-12-26)22-24-19-7-2-3-8-20(19)25-22/h2-8,13,17H,9-12,14-15H2,1H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -3.98711  SlogP: 3.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358095  Sterimol/B1: 2.45856  Sterimol/B2: 4.26352  Sterimol/B3: 4.28473
  Sterimol/B4: 5.78791  Sterimol/L: 23.2488 
 
 Surface and Volume Properties
  Accessible surface: 701.556  Positive charged surface: 494.536  Negative charged surface: 207.02  Volume: 374.75
  Hydrophobic surface: 607.773  Hydrophilic surface: 93.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03179611
PUBCHEM-ZINC04861775