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AURORAFEINCHEMIE-ZINC05345393

 MMsINC code: MMs00474009
Type: Neutral
Formula: C18H32N4O6
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)C(=O)NC(C(CC)C)C(O)=O)C(CC)C
InChI:   InChI=1/C18H32N4O6/c1-5-11(3)13(15(23)24)19-17(27)21-7-9-22(10-8-21)18(28)20-14(16(25)26)12(4)6-2/h11-14H,5-10H2,1-4H3,(H,19,27)(H,20,28)(H,23,24)(H,25,26)/t11-,12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.476 g/mol  logS: -2.0386  SlogP: 1.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444606  Sterimol/B1: 2.38912  Sterimol/B2: 3.23267  Sterimol/B3: 4.7335
  Sterimol/B4: 5.61831  Sterimol/L: 21.4122 
 
 Surface and Volume Properties
  Accessible surface: 678.879  Positive charged surface: 483.614  Negative charged surface: 195.265  Volume: 380.375
  Hydrophobic surface: 399.192  Hydrophilic surface: 279.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00474010
AURORAFEINCHEMIE-ZINC05345393