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ENAMINE-ZINC03425477

 MMsINC code: MMs01434160
Type: Tautomer
Formula: C14H21N3O3
SMILES:   O(C(=O)C1CCN(CC1)C(=O)CCn1ccnc1)CC
InChI:   InChI=1/C14H21N3O3/c1-2-20-14(19)12-3-8-17(9-4-12)13(18)5-7-16-10-6-15-11-16/h6,10-12H,2-5,7-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -0.87585  SlogP: 1.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540283  Sterimol/B1: 2.6955  Sterimol/B2: 3.28682  Sterimol/B3: 3.73294
  Sterimol/B4: 6.91018  Sterimol/L: 16.7334 
 
 Surface and Volume Properties
  Accessible surface: 544.457  Positive charged surface: 424.841  Negative charged surface: 119.616  Volume: 276.125
  Hydrophobic surface: 422.78  Hydrophilic surface: 121.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01434159
ENAMINE-ZINC03425477