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NCID-ZINC05081339

 MMsINC code: MMs02437653
Type: Neutral
Formula: C28H36N6O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCC(=O)N(CC)CC)C)C(C(=O)NCC(=O)N(CC)
CC)=C(N)C(=O)C=2C
InChI:   InChI=1/C28H36N6O6/c1-7-33(8-2)18(35)13-30-27(38)17-12-11-15(5)25-22(17)32-23-20(21(29)24(37)16(6)26(23)40-25)28(39)31-14-19(36)34(9-3)10-4/h11-12H,7-10,13-14,29H2,1-6H3,(H,30,38)(H,31,39)

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Potential Energy
Epot(MMFF94)=140.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.632 g/mol  logS: -5.62195  SlogP: 1.11222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0934614  Sterimol/B1: 4.45541  Sterimol/B2: 4.45641  Sterimol/B3: 4.78769
  Sterimol/B4: 12.2194  Sterimol/L: 18.8727 
 
 Surface and Volume Properties
  Accessible surface: 901.118  Positive charged surface: 620.64  Negative charged surface: 280.478  Volume: 524.125
  Hydrophobic surface: 603.398  Hydrophilic surface: 297.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.