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ASINEX-ZINC05043860

 MMsINC code: MMs00439895
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1N(C(=O)CC1N(C)C1CCCCC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H25N3O3/c1-13(23)20-14-8-10-16(11-9-14)22-18(24)12-17(19(22)25)21(2)15-6-4-3-5-7-15/h8-11,15,17H,3-7,12H2,1-2H3,(H,20,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.47753  SlogP: 2.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421046  Sterimol/B1: 2.79843  Sterimol/B2: 2.98764  Sterimol/B3: 4.94568
  Sterimol/B4: 5.16792  Sterimol/L: 19.4448 
 
 Surface and Volume Properties
  Accessible surface: 602.875  Positive charged surface: 399.681  Negative charged surface: 203.194  Volume: 335
  Hydrophobic surface: 476.969  Hydrophilic surface: 125.906
 
 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


MMs00439896
ASINEX-ZINC05043860