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PUBCHEM-ZINC04968524

 MMsINC code: MMs03186745
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C)c1ccc(cc1)C1(O)CCN(CC1C)CC(=O)NC(C)(C)C
InChI:   InChI=1/C19H30N2O3/c1-14-12-21(13-17(22)20-18(2,3)4)11-10-19(14,23)15-6-8-16(24-5)9-7-15/h6-9,14,23H,10-13H2,1-5H3,(H,20,22)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -3.01252  SlogP: 2.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808002  Sterimol/B1: 2.2565  Sterimol/B2: 2.65202  Sterimol/B3: 5.16117
  Sterimol/B4: 6.81964  Sterimol/L: 18.9407 
 
 Surface and Volume Properties
  Accessible surface: 608.495  Positive charged surface: 459.64  Negative charged surface: 148.855  Volume: 343.25
  Hydrophobic surface: 479.14  Hydrophilic surface: 129.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03186746
PUBCHEM-ZINC04968524