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PUBCHEM-ZINC05511734

 MMsINC code: MMs03292355
Type: Neutral
Formula: C19H32N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C(=O)NCCCCCC
InChI:   InChI=1/C19H32N2O3/c1-4-5-6-7-12-20-19(23)16-8-10-18(11-9-16)24-14-17(22)13-21-15(2)3/h8-11,15,17,21-22H,4-7,12-14H2,1-3H3,(H,20,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -3.87485  SlogP: 2.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157555  Sterimol/B1: 2.11379  Sterimol/B2: 3.18703  Sterimol/B3: 3.68724
  Sterimol/B4: 8.64597  Sterimol/L: 23.4836 
 
 Surface and Volume Properties
  Accessible surface: 708.949  Positive charged surface: 510.667  Negative charged surface: 198.281  Volume: 361
  Hydrophobic surface: 538.25  Hydrophilic surface: 170.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03292356
PUBCHEM-ZINC05511734