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AURORAFEINCHEMIE-ZINC04040046

 MMsINC code: MMs00463916
Type: Neutral
Formula: C18H20N2O3
SMILES:   O1Cc2cc(C(O)=O)c(nc2CC1(C)C)NCc1ccccc1
InChI:   InChI=1/C18H20N2O3/c1-18(2)9-15-13(11-23-18)8-14(17(21)22)16(20-15)19-10-12-6-4-3-5-7-12/h3-8H,9-11H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.07917  SlogP: 3.77597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671095  Sterimol/B1: 2.39943  Sterimol/B2: 3.10253  Sterimol/B3: 4.27258
  Sterimol/B4: 8.52661  Sterimol/L: 16.61 
 
 Surface and Volume Properties
  Accessible surface: 567.27  Positive charged surface: 373.972  Negative charged surface: 193.298  Volume: 303.75
  Hydrophobic surface: 407.177  Hydrophilic surface: 160.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00463917
AURORAFEINCHEMIE-ZINC04040046