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IBS-ZINC02291377

 MMsINC code: MMs01825109
Type: Neutral
Formula: C24H24N6O4
SMILES:   O1CCN(CC1)CCNC(=O)c1c2nc3c(nc2n(c1N)-c1cc2OCOc2cc1)cccc3
InChI:   InChI=1/C24H24N6O4/c25-22-20(24(31)26-7-8-29-9-11-32-12-10-29)21-23(28-17-4-2-1-3-16(17)27-21)30(22)15-5-6-18-19(13-15)34-14-33-18/h1-6,13H,7-12,14,25H2,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.494 g/mol  logS: -4.69301  SlogP: 1.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552951  Sterimol/B1: 2.54097  Sterimol/B2: 3.39953  Sterimol/B3: 4.55488
  Sterimol/B4: 12.681  Sterimol/L: 18.5384 
 
 Surface and Volume Properties
  Accessible surface: 756.457  Positive charged surface: 533.904  Negative charged surface: 222.553  Volume: 418.125
  Hydrophobic surface: 564.35  Hydrophilic surface: 192.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01825110
IBS-ZINC02291377