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COMGENEX-ZINC06869171

MMsINC code: MMs01217573

Type: Neutral
Formula: C25H34FN2O3+
SMILES:   Fc1ccc(cc1)C[NH+]1CCc2c(cc(OC)c(OC)c2)C1C(NC(=O)CC(C)C)C
InChI:   InChI=1/C25H33FN2O3/c1-16(2)12-24(29)27-17(3)25-21-14-23(31-5)22(30-4)13-19(21)10-11-28(25)15-18-6-8-20(26)9-7-18/h6-9,13-14,16-17,25H,10-12,15H2,1-5H3,(H,27,29)/p+1/t17-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.556 g/mol  logS: -5.3188  SlogP: 3.43787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226282  Sterimol/B1: 3.5053  Sterimol/B2: 4.35418  Sterimol/B3: 5.5478
  Sterimol/B4: 10.3706  Sterimol/L: 16.8902 
 
 Surface and Volume Properties
  Accessible surface: 720.758  Positive charged surface: 534.83  Negative charged surface: 185.928  Volume: 438.375
  Hydrophobic surface: 640.033  Hydrophilic surface: 80.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01217574
COMGENEX-ZINC06869171