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PUBCHEM-ZINC03677786

 MMsINC code: MMs03039645
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(CCN(C)C)c1cc(ccc1)C(N)C(OCC)=O
InChI:   InChI=1/C14H22N2O3/c1-4-18-14(17)13(15)11-6-5-7-12(10-11)19-9-8-16(2)3/h5-7,10,13H,4,8-9,15H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5729 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: 0.0885364  Sterimol/B1: 1.97229  Sterimol/B2: 3.08268  Sterimol/B3: 4.25412
  Sterimol/B4: 8.01014  Sterimol/L: 14.881 
 
 Surface and Volume Properties
  Accessible surface: 561.52  Positive charged surface: 438.533  Negative charged surface: 122.987  Volume: 275.125
  Hydrophobic surface: 450.473  Hydrophilic surface: 111.047
 
 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


MMs03039646
PUBCHEM-ZINC03677786