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PUBCHEM-ZINC04546869

MMsINC code: MMs03131932

Type: Neutral
Formula: C21H32N4O6
SMILES:   O1CC1C(=O)CCCCCC1NC(=O)C(NC(=O)C(NC(=O)C2N(CCC2)C1=O)C)C
InChI:   InChI=1/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=147.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.509 g/mol  logS: -3.15575  SlogP: -0.5964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585302  Sterimol/B1: 2.09845  Sterimol/B2: 2.82546  Sterimol/B3: 5.22363
  Sterimol/B4: 9.9932  Sterimol/L: 19.3478 
 
 Surface and Volume Properties
  Accessible surface: 690.868  Positive charged surface: 448.926  Negative charged surface: 241.942  Volume: 410.5
  Hydrophobic surface: 450.345  Hydrophilic surface: 240.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.