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CHEMSTAR-ZINC00073965

 MMsINC code: MMs01072733
Type: Neutral
Formula: C18H24N2O3
SMILES:   o1nc(cc1\C=C\c1ccc(OCC(O)CNC(C)C)cc1)C
InChI:   InChI=1/C18H24N2O3/c1-13(2)19-11-16(21)12-22-17-7-4-15(5-8-17)6-9-18-10-14(3)20-23-18/h4-10,13,16,19,21H,11-12H2,1-3H3/b9-6+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.01402  SlogP: 2.89112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016455  Sterimol/B1: 2.40102  Sterimol/B2: 3.29292  Sterimol/B3: 3.39523
  Sterimol/B4: 7.14116  Sterimol/L: 21.9641 
 
 Surface and Volume Properties
  Accessible surface: 649.59  Positive charged surface: 404.297  Negative charged surface: 245.293  Volume: 325.375
  Hydrophobic surface: 520.008  Hydrophilic surface: 129.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01072734
CHEMSTAR-ZINC00073965