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IBS-ZINC04862787

 MMsINC code: MMs01902456
Type: Neutral
Formula: C18H24N2O3
SMILES:   O(C(=O)C1CCN(CC1)CC(O)c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C18H24N2O3/c1-2-23-18(22)13-7-9-20(10-8-13)12-17(21)15-11-19-16-6-4-3-5-14(15)16/h3-6,11,13,17,19,21H,2,7-10,12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.38793  SlogP: 2.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479682  Sterimol/B1: 3.01686  Sterimol/B2: 3.34148  Sterimol/B3: 4.34858
  Sterimol/B4: 5.98933  Sterimol/L: 18.6454 
 
 Surface and Volume Properties
  Accessible surface: 593.241  Positive charged surface: 406.307  Negative charged surface: 181.711  Volume: 316.75
  Hydrophobic surface: 452.019  Hydrophilic surface: 141.222
 
 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


MMs01902457
IBS-ZINC04862787