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ANALYTICONDISCOVERY-ZINC03840175

 MMsINC code: MMs00027057
Type: Neutral
Formula: C19H36N4O6
SMILES:   OC1C(NC(=O)C(NC)C(C)C)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C19H36N4O6/c1-9(2)6-11(16(20)26)23-18(28)19(29)7-12(15(25)13(24)8-19)22-17(27)14(21-5)10(3)4/h9-15,21,24-25,29H,6-8H2,1-5H3,(H2,20,26)(H,22,27)(H,23,28)/t11-,12+,13-,14+,15-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=112.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.519 g/mol  logS: -2.21611  SlogP: -2.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788125  Sterimol/B1: 2.45508  Sterimol/B2: 3.65584  Sterimol/B3: 4.44545
  Sterimol/B4: 8.47347  Sterimol/L: 17.7535 
 
 Surface and Volume Properties
  Accessible surface: 697.538  Positive charged surface: 516.196  Negative charged surface: 181.341  Volume: 404
  Hydrophobic surface: 368.789  Hydrophilic surface: 328.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.