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PUBCHEM-ZINC05762184

 MMsINC code: MMs03375526
Type: Neutral
Formula: C18H30N2O3
SMILES:   Oc1cc(ccc1O)C(O)CNC(C)(C)C1CCC(N)(CC1)C
InChI:   InChI=1/C18H30N2O3/c1-17(2,13-6-8-18(3,19)9-7-13)20-11-16(23)12-4-5-14(21)15(22)10-12/h4-5,10,13,16,20-23H,6-9,11,19H2,1-3H3/t13-,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -1.90418  SlogP: 2.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704494  Sterimol/B1: 2.87341  Sterimol/B2: 3.574  Sterimol/B3: 4.34155
  Sterimol/B4: 4.49679  Sterimol/L: 18.1647 
 
 Surface and Volume Properties
  Accessible surface: 585.968  Positive charged surface: 409.988  Negative charged surface: 175.98  Volume: 330.5
  Hydrophobic surface: 348.177  Hydrophilic surface: 237.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03375527
PUBCHEM-ZINC05762184