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ENAMINE-ZINC02623446

 MMsINC code: MMs01256954
Type: Neutral
Formula: C17H26N4O4
SMILES:   O=C1N(CC(=O)N2CCN(CC2)C(=O)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C17H26N4O4/c1-13(22)19-8-10-20(11-9-19)14(23)12-21-15(24)17(18-16(21)25)6-4-2-3-5-7-17/h2-12H2,1H3,(H,18,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.419 g/mol  logS: -2.31021  SlogP: 0.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500498  Sterimol/B1: 2.96785  Sterimol/B2: 3.7088  Sterimol/B3: 4.23133
  Sterimol/B4: 4.89802  Sterimol/L: 18.3335 
 
 Surface and Volume Properties
  Accessible surface: 574.287  Positive charged surface: 408.105  Negative charged surface: 166.183  Volume: 326.25
  Hydrophobic surface: 438.697  Hydrophilic surface: 135.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.