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COMGENEX-ZINC04780576

 MMsINC code: MMs01159652
Type: Neutral
Formula: C14H20N2O3
SMILES:   o1cc(cc1)C(=O)N1CCCCC1C(=O)NCCC
InChI:   InChI=1/C14H20N2O3/c1-2-7-15-13(17)12-5-3-4-8-16(12)14(18)11-6-9-19-10-11/h6,9-10,12H,2-5,7-8H2,1H3,(H,15,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.47937  SlogP: 1.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605323  Sterimol/B1: 3.19388  Sterimol/B2: 3.44304  Sterimol/B3: 5.37338
  Sterimol/B4: 6.26434  Sterimol/L: 14.0761 
 
 Surface and Volume Properties
  Accessible surface: 501.859  Positive charged surface: 332.346  Negative charged surface: 169.512  Volume: 259.375
  Hydrophobic surface: 412.9  Hydrophilic surface: 88.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.