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IFLAB-ZINC05257969

 MMsINC code: MMs02087073
Type: Neutral
Formula: C15H21N3O5
SMILES:   OC(=O)C(NCCCO)CC(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H21N3O5/c1-10(20)17-11-3-5-12(6-4-11)18-14(21)9-13(15(22)23)16-7-2-8-19/h3-6,13,16,19H,2,7-9H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -1.44035  SlogP: 0.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468206  Sterimol/B1: 3.09708  Sterimol/B2: 3.83272  Sterimol/B3: 4.83067
  Sterimol/B4: 6.83213  Sterimol/L: 16.4925 
 
 Surface and Volume Properties
  Accessible surface: 603.553  Positive charged surface: 412.703  Negative charged surface: 190.85  Volume: 300.625
  Hydrophobic surface: 369.854  Hydrophilic surface: 233.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.