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IFLAB-ZINC04330533

 MMsINC code: MMs02042411
Type: Ionized
Formula: C22H28FN4O2+
SMILES:   Fc1ccccc1NC(=O)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H27FN4O2/c1-26(2)17-11-9-16(10-12-17)20(27-13-5-6-14-27)15-24-21(28)22(29)25-19-8-4-3-7-18(19)23/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -4.17571  SlogP: 1.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545372  Sterimol/B1: 2.30906  Sterimol/B2: 3.35399  Sterimol/B3: 5.16624
  Sterimol/B4: 6.72737  Sterimol/L: 21.2257 
 
 Surface and Volume Properties
  Accessible surface: 692.568  Positive charged surface: 507.458  Negative charged surface: 185.111  Volume: 395
  Hydrophobic surface: 602.796  Hydrophilic surface: 89.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02042410
IFLAB-ZINC04330533