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ANALYTICONDISCOVERY-ZINC05414016

 MMsINC code: MMs00036879
Type: Neutral
Formula: C18H27N3O3
SMILES:   O(CCNC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1)C
InChI:   InChI=1/C18H27N3O3/c1-3-14-13-21(18(23)16-5-4-7-19-12-16)9-6-15(14)11-17(22)20-8-10-24-2/h4-5,7,12,14-15H,3,6,8-11,13H2,1-2H3,(H,20,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -1.70971  SlogP: 1.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525111  Sterimol/B1: 2.28717  Sterimol/B2: 2.98494  Sterimol/B3: 4.52484
  Sterimol/B4: 6.7226  Sterimol/L: 19.3056 
 
 Surface and Volume Properties
  Accessible surface: 599.783  Positive charged surface: 480.472  Negative charged surface: 119.311  Volume: 334.875
  Hydrophobic surface: 491.556  Hydrophilic surface: 108.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.