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PUBCHEM-ZINC04420618

 MMsINC code: MMs03120612
Type: Ionized
Formula: C25H29FN3O+
SMILES:   Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+]1CCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H28FN3O/c1-18-6-5-7-22(16-18)29-19(2)23(17-24(29)20-8-10-21(26)11-9-20)25(30)27-12-15-28-13-3-4-14-28/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.525 g/mol  logS: -5.59545  SlogP: 3.30874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554892  Sterimol/B1: 2.1615  Sterimol/B2: 3.0768  Sterimol/B3: 4.59017
  Sterimol/B4: 10.5551  Sterimol/L: 18.9779 
 
 Surface and Volume Properties
  Accessible surface: 726.453  Positive charged surface: 495.746  Negative charged surface: 230.706  Volume: 416.5
  Hydrophobic surface: 656.791  Hydrophilic surface: 69.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03120611
PUBCHEM-ZINC04420618