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ENAMINE-ZINC06931612

 MMsINC code: MMs01712704
Type: Neutral
Formula: C21H20N2O4
SMILES:   O(C(=O)c1c2c(cc3c1cccc3)cccc2)C(C(=O)NC(=O)NCC)C
InChI:   InChI=1/C21H20N2O4/c1-3-22-21(26)23-19(24)13(2)27-20(25)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18/h4-13H,3H2,1-2H3,(H2,22,23,24,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=73.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -6.57789  SlogP: 3.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347509  Sterimol/B1: 3.14657  Sterimol/B2: 4.13831  Sterimol/B3: 6.12539
  Sterimol/B4: 6.25793  Sterimol/L: 18.6138 
 
 Surface and Volume Properties
  Accessible surface: 641.928  Positive charged surface: 359.057  Negative charged surface: 260.139  Volume: 344.75
  Hydrophobic surface: 480.307  Hydrophilic surface: 161.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.