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COMGENEX-ZINC06833349

 MMsINC code: MMs01212648
Type: Neutral
Formula: C22H30F2N3O3+
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C22H29F2N3O3/c1-15-3-5-22(6-4-15)27(20(28)16-11-17(23)13-18(24)12-16)19(14-30-22)21(29)26-9-7-25(2)8-10-26/h11-13,15,19H,3-10,14H2,1-2H3/p+1/t15-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.496 g/mol  logS: -4.4377  SlogP: 1.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123532  Sterimol/B1: 2.87743  Sterimol/B2: 3.94941  Sterimol/B3: 4.9319
  Sterimol/B4: 6.74545  Sterimol/L: 17.2602 
 
 Surface and Volume Properties
  Accessible surface: 632.262  Positive charged surface: 465.663  Negative charged surface: 166.599  Volume: 399.25
  Hydrophobic surface: 535.691  Hydrophilic surface: 96.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01212649
COMGENEX-ZINC06833349