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NIH-ZINC02972563

 MMsINC code: MMs02525324
Type: Ionized
Formula: C24H26FN4O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)c2ccccc2)c2cccnc2)cc1
InChI:   InChI=1/C24H25FN4O/c25-21-8-10-22(11-9-21)28-13-15-29(16-14-28)23(20-7-4-12-26-17-20)18-27-24(30)19-5-2-1-3-6-19/h1-12,17,23H,13-16,18H2,(H,27,30)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.497 g/mol  logS: -4.07984  SlogP: 2.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615886  Sterimol/B1: 3.29559  Sterimol/B2: 3.48022  Sterimol/B3: 4.56924
  Sterimol/B4: 7.7594  Sterimol/L: 20.3143 
 
 Surface and Volume Properties
  Accessible surface: 681.251  Positive charged surface: 445.001  Negative charged surface: 236.25  Volume: 403.375
  Hydrophobic surface: 603.228  Hydrophilic surface: 78.023
 
 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:


MMs02525323
NIH-ZINC02972563