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COMGENEX-ZINC04876323

 MMsINC code: MMs01165511
Type: Ionized
Formula: C23H31FN5O2+
SMILES:   Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1ncc(nc1)C)CC[NH+]1CCCCC1
InChI:   InChI=1/C23H30FN5O2/c1-18-15-26-21(17-25-18)23(31)29(14-13-28-10-3-2-4-11-28)12-9-22(30)27-16-19-5-7-20(24)8-6-19/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -2.12007  SlogP: 1.40802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558235  Sterimol/B1: 2.4845  Sterimol/B2: 3.95572  Sterimol/B3: 4.05514
  Sterimol/B4: 12.8441  Sterimol/L: 19.2659 
 
 Surface and Volume Properties
  Accessible surface: 764.025  Positive charged surface: 550.49  Negative charged surface: 213.535  Volume: 424.25
  Hydrophobic surface: 645.782  Hydrophilic surface: 118.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01165510
COMGENEX-ZINC04876323