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COMGENEX-ZINC04883397

 MMsINC code: MMs01166108
Type: Ionized
Formula: C25H30FN4O+
SMILES:   Fc1ccc(cc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCC[NH+]1CCCCC1
InChI:   InChI=1/C25H29FN4O/c1-18-6-11-23(19(2)16-18)30-24(17-22(28-30)20-7-9-21(26)10-8-20)25(31)27-12-15-29-13-4-3-5-14-29/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.54 g/mol  logS: -5.79004  SlogP: 3.09384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534797  Sterimol/B1: 2.31024  Sterimol/B2: 2.82491  Sterimol/B3: 4.40888
  Sterimol/B4: 11.1355  Sterimol/L: 20.2445 
 
 Surface and Volume Properties
  Accessible surface: 724.448  Positive charged surface: 473.919  Negative charged surface: 250.529  Volume: 426.625
  Hydrophobic surface: 649.879  Hydrophilic surface: 74.569
 
 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:


MMs01166107
COMGENEX-ZINC04883397