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IFLAB-ZINC05258850

 MMsINC code: MMs02087887
Type: Neutral
Formula: C17H27N3O3
SMILES:   OC(=O)C(NCC(CCCC)CC)CC(=O)Nc1cccnc1
InChI:   InChI=1/C17H27N3O3/c1-3-5-7-13(4-2)11-19-15(17(22)23)10-16(21)20-14-8-6-9-18-12-14/h6,8-9,12-13,15,19H,3-5,7,10-11H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.76516  SlogP: 2.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989269  Sterimol/B1: 3.43369  Sterimol/B2: 3.5811  Sterimol/B3: 4.32987
  Sterimol/B4: 9.22305  Sterimol/L: 16.1463 
 
 Surface and Volume Properties
  Accessible surface: 619.098  Positive charged surface: 462.973  Negative charged surface: 156.125  Volume: 325.375
  Hydrophobic surface: 450.265  Hydrophilic surface: 168.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.