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NCID-ZINC05274106

 MMsINC code: MMs02450758
Type: Neutral
Formula: C19H29N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)C(C)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.457 g/mol  logS: -2.5518  SlogP: 0.62817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976385  Sterimol/B1: 2.8195  Sterimol/B2: 3.8263  Sterimol/B3: 4.14949
  Sterimol/B4: 9.57885  Sterimol/L: 15.4554 
 
 Surface and Volume Properties
  Accessible surface: 614.564  Positive charged surface: 399.881  Negative charged surface: 214.683  Volume: 365.5
  Hydrophobic surface: 322.59  Hydrophilic surface: 291.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.