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ANALYTICONDISCOVERY-ZINC05414149

 MMsINC code: MMs00036904
Type: Neutral
Formula: C18H30N4O5
SMILES:   OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C18H30N4O5/c1-9(2)14(19-3)18(27)22-12-7-10(8-13(23)15(12)24)16(25)21-11-5-4-6-20-17(11)26/h7,9,11-15,19,23-24H,4-6,8H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)/t11-,12+,13+,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=81.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -1.29941  SlogP: -1.8381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762339  Sterimol/B1: 3.03399  Sterimol/B2: 3.63266  Sterimol/B3: 4.91354
  Sterimol/B4: 7.50454  Sterimol/L: 17.9898 
 
 Surface and Volume Properties
  Accessible surface: 655.558  Positive charged surface: 499.185  Negative charged surface: 156.372  Volume: 363.5
  Hydrophobic surface: 399.142  Hydrophilic surface: 256.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.