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AURORAFEINCHEMIE-ZINC06666290

 MMsINC code: MMs00478647
Type: Neutral
Formula: C15H22N2O3
SMILES:   O(CC(O)CNC(C)C)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C15H22N2O3/c1-10(2)16-8-12(18)9-20-13-4-5-14-11(7-13)3-6-15(19)17-14/h4-5,7,10,12,16,18H,3,6,8-9H2,1-2H3,(H,17,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -1.92196  SlogP: 1.30897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302085  Sterimol/B1: 2.29444  Sterimol/B2: 3.16486  Sterimol/B3: 4.3091
  Sterimol/B4: 4.79884  Sterimol/L: 18.5525 
 
 Surface and Volume Properties
  Accessible surface: 550.189  Positive charged surface: 379.586  Negative charged surface: 170.604  Volume: 279.125
  Hydrophobic surface: 372.498  Hydrophilic surface: 177.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00478648
AURORAFEINCHEMIE-ZINC06666290