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COMGENEX-ZINC06724018

 MMsINC code: MMs01194763
Type: Ionized
Formula: C23H28FN4O+
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)CC[NH+](C)C
InChI:   InChI=1/C23H27FN4O/c1-18-4-8-20(9-5-18)23(29)28(15-14-26(2)3)17-22-25-12-13-27(22)16-19-6-10-21(24)11-7-19/h4-13H,14-17H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.502 g/mol  logS: -3.93327  SlogP: 2.69862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126138  Sterimol/B1: 2.54572  Sterimol/B2: 3.74806  Sterimol/B3: 5.04677
  Sterimol/B4: 9.03281  Sterimol/L: 16.3729 
 
 Surface and Volume Properties
  Accessible surface: 635.822  Positive charged surface: 473.244  Negative charged surface: 162.578  Volume: 405.5
  Hydrophobic surface: 526.03  Hydrophilic surface: 109.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01194762
COMGENEX-ZINC06724018