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PUBCHEM-ZINC02020734

 MMsINC code: MMs02856034
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(C(=O)c1ccc(NCCC)cc1)CC(O)CN(CC)CC
InChI:   InChI=1/C17H28N2O3/c1-4-11-18-15-9-7-14(8-10-15)17(21)22-13-16(20)12-19(5-2)6-3/h7-10,16,18,20H,4-6,11-13H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -2.44182  SlogP: 2.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264001  Sterimol/B1: 2.89578  Sterimol/B2: 3.29543  Sterimol/B3: 3.8451
  Sterimol/B4: 7.38496  Sterimol/L: 20.2124 
 
 Surface and Volume Properties
  Accessible surface: 636.307  Positive charged surface: 458.98  Negative charged surface: 177.328  Volume: 327.25
  Hydrophobic surface: 474.827  Hydrophilic surface: 161.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02856035
PUBCHEM-ZINC02020734