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CHEMDIV-ZINC05150777

 MMsINC code: MMs00992981
Type: Neutral
Formula: C24H31N5O2
SMILES:   O1CCN(CC1)CCNC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C24H31N5O2/c1-17-21(9-10-22(30)25-11-12-28-13-15-31-16-14-28)18(2)26-24-23(17)19(3)27-29(24)20-7-5-4-6-8-20/h4-8H,9-16H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -4.74398  SlogP: 2.72673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407257  Sterimol/B1: 3.07303  Sterimol/B2: 3.1675  Sterimol/B3: 4.59273
  Sterimol/B4: 7.48731  Sterimol/L: 22.1831 
 
 Surface and Volume Properties
  Accessible surface: 753.24  Positive charged surface: 527.444  Negative charged surface: 219.739  Volume: 423.5
  Hydrophobic surface: 677.591  Hydrophilic surface: 75.649
 
 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


MMs00992982
CHEMDIV-ZINC05150777