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ASINEX-ZINC04908674

 MMsINC code: MMs00402619
Type: Ionized
Formula: C22H27FN3O2+
SMILES:   Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C22H26FN3O2/c1-15-6-7-20(12-16(15)2)24-21(27)14-26-10-8-19(9-11-26)25-22(28)17-4-3-5-18(23)13-17/h3-7,12-13,19H,8-11,14H2,1-2H3,(H,24,27)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -5.19614  SlogP: 1.85834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359216  Sterimol/B1: 2.39892  Sterimol/B2: 3.28762  Sterimol/B3: 4.36738
  Sterimol/B4: 6.72361  Sterimol/L: 21.9999 
 
 Surface and Volume Properties
  Accessible surface: 696.084  Positive charged surface: 444.802  Negative charged surface: 251.282  Volume: 383.75
  Hydrophobic surface: 600.177  Hydrophilic surface: 95.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00402618
ASINEX-ZINC04908674