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PUBCHEM-ZINC02020860

 MMsINC code: MMs02856207
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CCC)c1cc(ccc1N)C(OCCN(CC)CC)=O
InChI:   InChI=1/C16H26N2O3/c1-4-10-20-15-12-13(7-8-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.61916  SlogP: 2.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428208  Sterimol/B1: 2.01228  Sterimol/B2: 3.4388  Sterimol/B3: 3.65594
  Sterimol/B4: 7.71431  Sterimol/L: 18.0925 
 
 Surface and Volume Properties
  Accessible surface: 586.611  Positive charged surface: 439.17  Negative charged surface: 147.441  Volume: 307.875
  Hydrophobic surface: 426.87  Hydrophilic surface: 159.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02856208
PUBCHEM-ZINC02020860