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COMGENEX-ZINC04917669

 MMsINC code: MMs01168428
Type: Ionized
Formula: C25H30FN4O+
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCC[NH+]1CCCCC1C)-c1ccccc1
InChI:   InChI=1/C25H29FN4O/c1-19-8-5-6-16-29(19)17-7-15-27-25(31)24-18-23(20-11-13-21(26)14-12-20)28-30(24)22-9-3-2-4-10-22/h2-4,9-14,18-19H,5-8,15-17H2,1H3,(H,27,31)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.54 g/mol  logS: -5.68463  SlogP: 3.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749334  Sterimol/B1: 2.67785  Sterimol/B2: 5.76336  Sterimol/B3: 6.46136
  Sterimol/B4: 9.0744  Sterimol/L: 18.9406 
 
 Surface and Volume Properties
  Accessible surface: 754.581  Positive charged surface: 481.989  Negative charged surface: 272.593  Volume: 425.625
  Hydrophobic surface: 668.635  Hydrophilic surface: 85.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01168427
COMGENEX-ZINC04917669