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PUBCHEM-ZINC00241758

 MMsINC code: MMs02644830
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(CC)c1cc(ccc1O)CN1CC(CCC1)C(=O)N(CC)CC
InChI:   InChI=1/C19H30N2O3/c1-4-21(5-2)19(23)16-8-7-11-20(14-16)13-15-9-10-17(22)18(12-15)24-6-3/h9-10,12,16,22H,4-8,11,13-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.30183  SlogP: 3.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924607  Sterimol/B1: 2.87981  Sterimol/B2: 3.52494  Sterimol/B3: 5.46333
  Sterimol/B4: 7.25978  Sterimol/L: 16.5203 
 
 Surface and Volume Properties
  Accessible surface: 631.939  Positive charged surface: 473.723  Negative charged surface: 158.216  Volume: 348.875
  Hydrophobic surface: 482.336  Hydrophilic surface: 149.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02644831
PUBCHEM-ZINC00241758