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ASINEX-ZINC04968657

 MMsINC code: MMs00417718
Type: Neutral
Formula: C16H25N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(N1CCN(CC1)C)C
InChI:   InChI=1/C16H25N3O2/c1-13(19-10-8-18(2)9-11-19)16(20)17-12-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,17,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -1.85322  SlogP: 1.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552324  Sterimol/B1: 1.99077  Sterimol/B2: 3.51092  Sterimol/B3: 3.958
  Sterimol/B4: 5.91282  Sterimol/L: 19.3412 
 
 Surface and Volume Properties
  Accessible surface: 571.726  Positive charged surface: 458.024  Negative charged surface: 113.702  Volume: 300.5
  Hydrophobic surface: 497.073  Hydrophilic surface: 74.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00417719
ASINEX-ZINC04968657