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CHEMDIV-ZINC00125411

 MMsINC code: MMs00834021
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)CCC(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C14H20N2O3/c1-3-16(4-2)12-7-5-11(6-8-12)15-13(17)9-10-14(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -1.92848  SlogP: 2.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293592  Sterimol/B1: 2.25646  Sterimol/B2: 2.54315  Sterimol/B3: 3.48456
  Sterimol/B4: 6.6207  Sterimol/L: 17.0024 
 
 Surface and Volume Properties
  Accessible surface: 521.461  Positive charged surface: 356.331  Negative charged surface: 165.13  Volume: 266.5
  Hydrophobic surface: 320.182  Hydrophilic surface: 201.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00834022
CHEMDIV-ZINC00125411