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CHEMDIV-ZINC06913409

 MMsINC code: MMs01060110
Type: Ionized
Formula: C25H31FN3O2+
SMILES:   Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCC[NH+]2CCOCC2)c(C)c1C
InChI:   InChI=1/C25H30FN3O2/c1-18-19(2)29(17-20-4-7-22(26)8-5-20)24-9-6-21(16-23(18)24)25(30)27-10-3-11-28-12-14-31-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.54 g/mol  logS: -4.61841  SlogP: 2.74694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495004  Sterimol/B1: 2.18814  Sterimol/B2: 3.49465  Sterimol/B3: 4.66344
  Sterimol/B4: 8.34713  Sterimol/L: 22.0877 
 
 Surface and Volume Properties
  Accessible surface: 741.009  Positive charged surface: 515.561  Negative charged surface: 220.837  Volume: 429
  Hydrophobic surface: 645.866  Hydrophilic surface: 95.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01060109
CHEMDIV-ZINC06913409