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ASINEX-ZINC04497850

 MMsINC code: MMs00343173
Type: Neutral
Formula: C16H23N3O2
SMILES:   O=C(Nc1ccc(cc1)C)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C16H23N3O2/c1-3-19-10-4-5-14(19)11-17-15(20)16(21)18-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -3.01094  SlogP: 1.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407316  Sterimol/B1: 2.26208  Sterimol/B2: 2.98715  Sterimol/B3: 4.04842
  Sterimol/B4: 6.12084  Sterimol/L: 18.6266 
 
 Surface and Volume Properties
  Accessible surface: 576.281  Positive charged surface: 400.647  Negative charged surface: 175.635  Volume: 294.75
  Hydrophobic surface: 459.868  Hydrophilic surface: 116.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00343174
ASINEX-ZINC04497850