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ANALYTICONDISCOVERY-ZINC03839104

 MMsINC code: MMs00026384
Type: Neutral
Formula: C18H33N5O4
SMILES:   O=C(N(CC(=O)N)C)C1N(CCC1NC(=O)NC(C)C)C(=O)CC(C)(C)C
InChI:   InChI=1/C18H33N5O4/c1-11(2)20-17(27)21-12-7-8-23(14(25)9-18(3,4)5)15(12)16(26)22(6)10-13(19)24/h11-12,15H,7-10H2,1-6H3,(H2,19,24)(H2,20,21,27)/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.493 g/mol  logS: -2.77587  SlogP: 0.0434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692533  Sterimol/B1: 3.1884  Sterimol/B2: 4.27601  Sterimol/B3: 4.58692
  Sterimol/B4: 7.43517  Sterimol/L: 17.924 
 
 Surface and Volume Properties
  Accessible surface: 675.189  Positive charged surface: 506.585  Negative charged surface: 168.604  Volume: 382.875
  Hydrophobic surface: 411.301  Hydrophilic surface: 263.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.