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COMGENEX-ZINC04719929

 MMsINC code: MMs01155196
Type: Ionized
Formula: C23H28FN4O2+
SMILES:   Fc1cc(ccc1)C(=O)N(C(C)C=1NC(=O)c2c(N=1)cccc2)CCCCCC[NH3+]
InChI:   InChI=1/C23H27FN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -5.12217  SlogP: 2.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129067  Sterimol/B1: 2.82248  Sterimol/B2: 3.52265  Sterimol/B3: 5.96227
  Sterimol/B4: 9.48233  Sterimol/L: 17.8767 
 
 Surface and Volume Properties
  Accessible surface: 705.546  Positive charged surface: 470.315  Negative charged surface: 235.231  Volume: 403.875
  Hydrophobic surface: 516.82  Hydrophilic surface: 188.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01155195
COMGENEX-ZINC04719929