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IFLAB-ZINC05259430

 MMsINC code: MMs02088311
Type: Ionized
Formula: C20H22N5O2+
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C20H21N5O2/c1-24-10-12-25(13-11-24)19-9-8-17(22-23-19)15-4-6-16(7-5-15)21-20(26)18-3-2-14-27-18/h2-9,14H,10-13H2,1H3,(H,21,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -4.49731  SlogP: 1.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019408  Sterimol/B1: 2.46855  Sterimol/B2: 3.35603  Sterimol/B3: 4.35453
  Sterimol/B4: 4.62732  Sterimol/L: 22.797 
 
 Surface and Volume Properties
  Accessible surface: 653.177  Positive charged surface: 430.513  Negative charged surface: 218.455  Volume: 355.125
  Hydrophobic surface: 503.26  Hydrophilic surface: 149.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02088310
IFLAB-ZINC05259430