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ASINEX-ZINC03771008

 MMsINC code: MMs00290223
Type: Neutral
Formula: C14H21N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1ccc(nc1)C
InChI:   InChI=1/C14H21N3O2/c1-12-3-4-13(11-16-12)14(18)15-5-2-6-17-7-9-19-10-8-17/h3-4,11H,2,5-10H2,1H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -0.9774  SlogP: 0.84212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240399  Sterimol/B1: 2.64897  Sterimol/B2: 2.89014  Sterimol/B3: 3.49691
  Sterimol/B4: 5.73964  Sterimol/L: 18.0587 
 
 Surface and Volume Properties
  Accessible surface: 540.035  Positive charged surface: 423.95  Negative charged surface: 116.085  Volume: 265.75
  Hydrophobic surface: 466.675  Hydrophilic surface: 73.36
 
 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


MMs00290224
ASINEX-ZINC03771008