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NCID-ZINC05765847

 MMsINC code: MMs02496629
Type: Neutral
Formula: C20H38N6O4
SMILES:   O=C(NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=61.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.562 g/mol  logS: -3.99108  SlogP: 0.01507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071839  Sterimol/B1: 3.38323  Sterimol/B2: 4.02942  Sterimol/B3: 4.24716
  Sterimol/B4: 7.91326  Sterimol/L: 20.2692 
 
 Surface and Volume Properties
  Accessible surface: 730.807  Positive charged surface: 505.649  Negative charged surface: 225.158  Volume: 426.125
  Hydrophobic surface: 388.251  Hydrophilic surface: 342.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02496630
NCID-ZINC05765847