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PUBCHEM-ZINC06616193

 MMsINC code: MMs03821431
Type: Neutral
Formula: C19H32N4O5
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C19H32N4O5/c1-10(2)7-14(20-3)19(28)23-13-8-11(9-15(24)16(13)25)17(26)22-12-5-4-6-21-18(12)27/h8,10,12-16,20,24-25H,4-7,9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)/t12-,13+,14+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -2.12808  SlogP: -1.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722034  Sterimol/B1: 3.49785  Sterimol/B2: 4.71502  Sterimol/B3: 5.41933
  Sterimol/B4: 6.07186  Sterimol/L: 19.2457 
 
 Surface and Volume Properties
  Accessible surface: 695.491  Positive charged surface: 524.177  Negative charged surface: 171.314  Volume: 381.375
  Hydrophobic surface: 424.174  Hydrophilic surface: 271.317
 
 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.