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COMGENEX-ZINC06874858

 MMsINC code: MMs01221411
Type: Neutral
Formula: C17H24FN4O3+
SMILES:   Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(C(=O)NCC[NH+](C)C)C
InChI:   InChI=1/C17H23FN4O3/c1-11(16(23)19-8-9-22(2)3)20-17(24)15-10-14(21-25-15)12-4-6-13(18)7-5-12/h4-7,11,15H,8-10H2,1-3H3,(H,19,23)(H,20,24)/p+1/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -2.78893  SlogP: -0.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477879  Sterimol/B1: 1.99013  Sterimol/B2: 3.48778  Sterimol/B3: 5.72777
  Sterimol/B4: 6.38486  Sterimol/L: 19.7566 
 
 Surface and Volume Properties
  Accessible surface: 645.648  Positive charged surface: 438.981  Negative charged surface: 206.667  Volume: 338
  Hydrophobic surface: 442.028  Hydrophilic surface: 203.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01221412
COMGENEX-ZINC06874858