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COMGENEX-ZINC04913301

 MMsINC code: MMs01167642
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCN(CC1)CCNC(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H28N4O3/c1-18-5-3-7-20(15-18)28-23(24(29)25-9-10-27-11-13-31-14-12-27)17-22(26-28)19-6-4-8-21(16-19)30-2/h3-8,15-17H,9-14H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.94669  SlogP: 2.91832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337916  Sterimol/B1: 2.39983  Sterimol/B2: 2.47894  Sterimol/B3: 4.75229
  Sterimol/B4: 12.2913  Sterimol/L: 20.5108 
 
 Surface and Volume Properties
  Accessible surface: 756.003  Positive charged surface: 542.306  Negative charged surface: 213.697  Volume: 413.375
  Hydrophobic surface: 681.522  Hydrophilic surface: 74.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01167643
COMGENEX-ZINC04913301