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PUBCHEM-ZINC03677761

 MMsINC code: MMs03039619
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(CCN(C)C)c1ccc(cc1)C(N)C(OCC)=O
InChI:   InChI=1/C14H22N2O3/c1-4-18-14(17)13(15)11-5-7-12(8-6-11)19-10-9-16(2)3/h5-8,13H,4,9-10,15H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.73345  SlogP: 1.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793488  Sterimol/B1: 2.24188  Sterimol/B2: 3.53353  Sterimol/B3: 3.95922
  Sterimol/B4: 7.86025  Sterimol/L: 15.5169 
 
 Surface and Volume Properties
  Accessible surface: 560.367  Positive charged surface: 433.677  Negative charged surface: 126.69  Volume: 274
  Hydrophobic surface: 447.964  Hydrophilic surface: 112.403
 
 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


MMs03039620
PUBCHEM-ZINC03677761