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PUBCHEM-ZINC03623390

 MMsINC code: MMs03025001
Type: Neutral
Formula: C18H24N2O3
SMILES:   Oc1ccc(cc1)CC(NCC(O)c1cc(cc(N)c1)CO)C
InChI:   InChI=1/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3/t12-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.20937  SlogP: 2.08277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917061  Sterimol/B1: 2.08478  Sterimol/B2: 2.64135  Sterimol/B3: 4.83577
  Sterimol/B4: 8.96738  Sterimol/L: 14.5031 
 
 Surface and Volume Properties
  Accessible surface: 599.845  Positive charged surface: 408.354  Negative charged surface: 191.491  Volume: 319.875
  Hydrophobic surface: 360.356  Hydrophilic surface: 239.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03025002
PUBCHEM-ZINC03623390