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COMGENEX-ZINC04720302

 MMsINC code: MMs01155464
Type: Ionized
Formula: C21H29FN3O3+
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)COC(C)(C)C
InChI:   InChI=1/C21H28FN3O3/c1-21(2,3)28-13-15(26)11-25-9-8-18-16(12-25)20(27)24-19(23-18)10-14-6-4-5-7-17(14)22/h4-7,15,26H,8-13H2,1-3H3,(H,23,24,27)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.479 g/mol  logS: -3.92533  SlogP: 0.61517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414851  Sterimol/B1: 3.4024  Sterimol/B2: 3.41808  Sterimol/B3: 4.18008
  Sterimol/B4: 5.3069  Sterimol/L: 21.0158 
 
 Surface and Volume Properties
  Accessible surface: 684.889  Positive charged surface: 479.995  Negative charged surface: 204.895  Volume: 381.75
  Hydrophobic surface: 523.558  Hydrophilic surface: 161.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01155463
COMGENEX-ZINC04720302