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ASINEX-ZINC04611909

 MMsINC code: MMs00356166
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)CCCC)(C)C
InChI:   InChI=1/C15H21N3O2/c1-4-5-6-13(20)18-14-16-9-10-11(17-14)7-15(2,3)8-12(10)19/h9H,4-8H2,1-3H3,(H,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.08697  SlogP: 2.76037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320714  Sterimol/B1: 3.38159  Sterimol/B2: 3.39584  Sterimol/B3: 4.0315
  Sterimol/B4: 4.30941  Sterimol/L: 18.1228 
 
 Surface and Volume Properties
  Accessible surface: 534.278  Positive charged surface: 387.264  Negative charged surface: 147.014  Volume: 276
  Hydrophobic surface: 361.5  Hydrophilic surface: 172.778
 
 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.