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COMGENEX-ZINC06723911

 MMsINC code: MMs01194651
Type: Neutral
Formula: C22H33N5O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1cc(ccc1)C)C(=O)NC(C)C
InChI:   InChI=1/C22H33N5O2/c1-18(2)24-22(28)27(10-9-25-11-13-29-14-12-25)17-21-23-7-8-26(21)16-20-6-4-5-19(3)15-20/h4-8,15,18H,9-14,16-17H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -2.6819  SlogP: 3.02482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217119  Sterimol/B1: 2.28237  Sterimol/B2: 2.68736  Sterimol/B3: 9.05169
  Sterimol/B4: 10.3593  Sterimol/L: 16.1851 
 
 Surface and Volume Properties
  Accessible surface: 713.787  Positive charged surface: 534.442  Negative charged surface: 179.345  Volume: 413.75
  Hydrophobic surface: 610.071  Hydrophilic surface: 103.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01194652
COMGENEX-ZINC06723911