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IBS-ZINC05450810

 MMsINC code: MMs01947557
Type: Neutral
Formula: C18H24N2O3
SMILES:   OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)C(CC)C
InChI:   InChI=1/C18H24N2O3/c1-3-12(2)17(18(22)23)20-16(21)10-6-7-13-11-19-15-9-5-4-8-14(13)15/h4-5,8-9,11-12,17,19H,3,6-7,10H2,1-2H3,(H,20,21)(H,22,23)/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.20788  SlogP: 3.10607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464647  Sterimol/B1: 2.99324  Sterimol/B2: 3.15156  Sterimol/B3: 3.64114
  Sterimol/B4: 7.01582  Sterimol/L: 17.5959 
 
 Surface and Volume Properties
  Accessible surface: 601.304  Positive charged surface: 381.019  Negative charged surface: 215.822  Volume: 320
  Hydrophobic surface: 402.192  Hydrophilic surface: 199.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01947558
IBS-ZINC05450810