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NCID-ZINC05179279

 MMsINC code: MMs02445691
Type: Neutral
Formula: C28H36N6O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCN1CCOCC1)C)C(C(=O)NCCN1CCOCC1)=C(
N)C(=O)C=2C
InChI:   InChI=1/C28H36N6O6/c1-17-3-4-19(27(36)30-5-7-33-9-13-38-14-10-33)22-25(17)40-26-18(2)24(35)21(29)20(23(26)32-22)28(37)31-6-8-34-11-15-39-16-12-34/h3-4H,5-16,29H2,1-2H3,(H,30,36)(H,31,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.632 g/mol  logS: -4.55869  SlogP: 0.03982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536698  Sterimol/B1: 2.79856  Sterimol/B2: 2.83461  Sterimol/B3: 4.92436
  Sterimol/B4: 12.8814  Sterimol/L: 18.7825 
 
 Surface and Volume Properties
  Accessible surface: 886.97  Positive charged surface: 702.501  Negative charged surface: 184.47  Volume: 516.375
  Hydrophobic surface: 700.991  Hydrophilic surface: 185.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02445692
NCID-ZINC05179279