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BACHEM-ZINC04899781

 MMsINC code: MMs00485319
Type: Neutral
Formula: C17H33N5O3
SMILES:   O=C(NC(C(CC)C)C(=O)N)C1N(CCC1)C(=O)C(N)CCCCN
InChI:   InChI=1/C17H33N5O3/c1-3-11(2)14(15(20)23)21-16(24)13-8-6-10-22(13)17(25)12(19)7-4-5-9-18/h11-14H,3-10,18-19H2,1-2H3,(H2,20,23)(H,21,24)/t11-,12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=92.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.483 g/mol  logS: -1.89463  SlogP: -0.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964001  Sterimol/B1: 3.67124  Sterimol/B2: 3.68873  Sterimol/B3: 5.89487
  Sterimol/B4: 5.90215  Sterimol/L: 19.3438 
 
 Surface and Volume Properties
  Accessible surface: 660.824  Positive charged surface: 504.521  Negative charged surface: 156.303  Volume: 361.375
  Hydrophobic surface: 380.865  Hydrophilic surface: 279.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00485320
BACHEM-ZINC04899781