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ASINEX-ZINC04986842

 MMsINC code: MMs00423495
Type: Neutral
Formula: C18H25N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H25N3O3/c22-15-11-16(17(23)19-13-7-3-1-4-8-13)21(12-15)18(24)20-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-16,22H,1,3-4,7-8,11-12H2,(H,19,23)(H,20,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -3.11398  SlogP: 2.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068811  Sterimol/B1: 2.44102  Sterimol/B2: 3.35262  Sterimol/B3: 3.60234
  Sterimol/B4: 9.68012  Sterimol/L: 15.639 
 
 Surface and Volume Properties
  Accessible surface: 610.061  Positive charged surface: 432.793  Negative charged surface: 177.268  Volume: 323.75
  Hydrophobic surface: 504.01  Hydrophilic surface: 106.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.