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CHEMDIV-ZINC02964697

 MMsINC code: MMs00899073
Type: Ionized
Formula: C22H32FN4O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CCNC(=O)C1CC(=O)N(C1)C1CCCC1
InChI:   InChI=1/C22H31FN4O2/c23-19-7-3-4-8-20(19)26-13-11-25(12-14-26)10-9-24-22(29)17-15-21(28)27(16-17)18-5-1-2-6-18/h3-4,7-8,17-18H,1-2,5-6,9-16H2,(H,24,29)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -2.61192  SlogP: 0.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593528  Sterimol/B1: 3.68302  Sterimol/B2: 3.86219  Sterimol/B3: 4.62283
  Sterimol/B4: 6.46432  Sterimol/L: 19.091 
 
 Surface and Volume Properties
  Accessible surface: 694.554  Positive charged surface: 519.146  Negative charged surface: 175.408  Volume: 402.375
  Hydrophobic surface: 586.591  Hydrophilic surface: 107.963
 
 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:


MMs00899072
CHEMDIV-ZINC02964697