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ASINEX-ZINC04980906

 MMsINC code: MMs00421156
Type: Neutral
Formula: C18H27N3O3
SMILES:   O(CCCNC(=O)C1N(CCC1)C(=O)Nc1cc(ccc1)C)CC
InChI:   InChI=1/C18H27N3O3/c1-3-24-12-6-10-19-17(22)16-9-5-11-21(16)18(23)20-15-8-4-7-14(2)13-15/h4,7-8,13,16H,3,5-6,9-12H2,1-2H3,(H,19,22)(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -3.19269  SlogP: 2.53412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455693  Sterimol/B1: 3.59622  Sterimol/B2: 3.73815  Sterimol/B3: 4.07483
  Sterimol/B4: 8.38932  Sterimol/L: 20.1864 
 
 Surface and Volume Properties
  Accessible surface: 664.034  Positive charged surface: 488.438  Negative charged surface: 175.595  Volume: 341.5
  Hydrophobic surface: 570.192  Hydrophilic surface: 93.842
 
 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: no related molecules available.