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NCID-ZINC01583637

 MMsINC code: MMs02240464
Type: Neutral
Formula: C22H27N5O4
SMILES:   Oc1c2c(-c3nn(c4c3c(C2=O)c(NCCNCCO)cc4)CCNCCO)ccc1
InChI:   InChI=1/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2

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Potential Energy
Epot(MMFF94)=129.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -2.94741  SlogP: 0.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258626  Sterimol/B1: 2.68764  Sterimol/B2: 2.93087  Sterimol/B3: 3.44497
  Sterimol/B4: 12.5936  Sterimol/L: 19.9889 
 
 Surface and Volume Properties
  Accessible surface: 746.3  Positive charged surface: 567.377  Negative charged surface: 173.388  Volume: 400.875
  Hydrophobic surface: 513.152  Hydrophilic surface: 233.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02240465
NCID-ZINC01583637