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NIH-ZINC04301507

 MMsINC code: MMs02533988
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccc(cc1)CCCC)C(CC)C
InChI:   InChI=1/C17H26N2O3/c1-4-6-7-13-8-10-14(11-9-13)18-17(22)19-15(16(20)21)12(3)5-2/h8-12,15H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -4.68958  SlogP: 3.64997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344174  Sterimol/B1: 2.43618  Sterimol/B2: 4.02921  Sterimol/B3: 4.29392
  Sterimol/B4: 5.09066  Sterimol/L: 20.3809 
 
 Surface and Volume Properties
  Accessible surface: 609.24  Positive charged surface: 412.769  Negative charged surface: 196.471  Volume: 316.375
  Hydrophobic surface: 418.716  Hydrophilic surface: 190.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02533989
NIH-ZINC04301507