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ENAMINE-ZINC05341695

 MMsINC code: MMs01607914
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(C(C(=O)N2CCCCC2)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C16H25N3O3/c1-12(13(20)18-10-6-3-7-11-18)19-14(21)16(17-15(19)22)8-4-2-5-9-16/h12H,2-11H2,1H3,(H,17,22)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.65357  SlogP: 1.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747703  Sterimol/B1: 2.32868  Sterimol/B2: 3.17687  Sterimol/B3: 4.64998
  Sterimol/B4: 5.88289  Sterimol/L: 16.257 
 
 Surface and Volume Properties
  Accessible surface: 530.728  Positive charged surface: 388.415  Negative charged surface: 142.314  Volume: 297.5
  Hydrophobic surface: 421.077  Hydrophilic surface: 109.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.