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NCID-ZINC05124476

 MMsINC code: MMs02443627
Type: Neutral
Formula: C28H38N4O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCN(CC)CC)=O)C)C(C(OCCN(CC)CC)=O)=C(N)
C(=O)C=2C
InChI:   InChI=1/C28H38N4O6/c1-7-31(8-2)13-15-36-27(34)19-12-11-17(5)25-22(19)30-23-20(21(29)24(33)18(6)26(23)38-25)28(35)37-16-14-32(9-3)10-4/h11-12H,7-10,13-16,29H2,1-6H3

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Potential Energy
Epot(MMFF94)=154.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.634 g/mol  logS: -5.75577  SlogP: 2.91302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.089805  Sterimol/B1: 2.38269  Sterimol/B2: 3.43909  Sterimol/B3: 7.20218
  Sterimol/B4: 10.5904  Sterimol/L: 19.1714 
 
 Surface and Volume Properties
  Accessible surface: 873.732  Positive charged surface: 632.536  Negative charged surface: 241.195  Volume: 517.375
  Hydrophobic surface: 655.001  Hydrophilic surface: 218.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02443628
NCID-ZINC05124476