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IFLAB-ZINC05257706

 MMsINC code: MMs02086771
Type: Neutral
Formula: C17H27N3O3
SMILES:   OC(=O)C(NCCCN(C)C)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C17H27N3O3/c1-4-13-6-8-14(9-7-13)19-16(21)12-15(17(22)23)18-10-5-11-20(2)3/h6-9,15,18H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.32047  SlogP: 1.57207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411965  Sterimol/B1: 2.71987  Sterimol/B2: 3.13519  Sterimol/B3: 3.86255
  Sterimol/B4: 9.5969  Sterimol/L: 16.6386 
 
 Surface and Volume Properties
  Accessible surface: 639.077  Positive charged surface: 483.594  Negative charged surface: 155.482  Volume: 331
  Hydrophobic surface: 480.392  Hydrophilic surface: 158.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02086772
IFLAB-ZINC05257706