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ENAMINE-ZINC06650513

 MMsINC code: MMs01691399
Type: Neutral
Formula: C18H27N5O3
SMILES:   OCCNc1nc2c(n1CC(=O)N(CC(=O)NC(C)C)CC)cccc2
InChI:   InChI=1/C18H27N5O3/c1-4-22(11-16(25)20-13(2)3)17(26)12-23-15-8-6-5-7-14(15)21-18(23)19-9-10-24/h5-8,13,24H,4,9-12H2,1-3H3,(H,19,21)(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -3.11503  SlogP: 1.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133247  Sterimol/B1: 2.5003  Sterimol/B2: 2.59203  Sterimol/B3: 6.44377
  Sterimol/B4: 10.4334  Sterimol/L: 15.8746 
 
 Surface and Volume Properties
  Accessible surface: 670.342  Positive charged surface: 472.926  Negative charged surface: 197.416  Volume: 360.5
  Hydrophobic surface: 468.089  Hydrophilic surface: 202.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.