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PUBCHEM-ZINC06069484

 MMsINC code: MMs03522386
Type: Neutral
Formula: C22H26N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCCN(C)C)C
InChI:   InChI=1/C22H26N4O/c1-14-16-8-10-24-22(23-9-5-11-26(2)3)19(16)13-18-17-12-15(27-4)6-7-20(17)25-21(14)18/h6-8,10,12-13,25H,5,9,11H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.55943  SlogP: 4.54992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163882  Sterimol/B1: 2.50649  Sterimol/B2: 3.11562  Sterimol/B3: 3.16446
  Sterimol/B4: 11.6803  Sterimol/L: 17.6723 
 
 Surface and Volume Properties
  Accessible surface: 673.955  Positive charged surface: 510.467  Negative charged surface: 140.396  Volume: 369.5
  Hydrophobic surface: 618.256  Hydrophilic surface: 55.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03522387
PUBCHEM-ZINC06069484