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IFLAB-ZINC05259397

 MMsINC code: MMs02088261
Type: Ionized
Formula: C24H28N5O2+
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C24H27N5O2/c1-28-13-15-29(16-14-28)23-12-11-22(26-27-23)19-5-7-20(8-6-19)25-24(30)17-18-3-9-21(31-2)10-4-18/h3-12H,13-17H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -4.85759  SlogP: 1.66807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032055  Sterimol/B1: 3.34242  Sterimol/B2: 4.33892  Sterimol/B3: 4.40847
  Sterimol/B4: 5.84815  Sterimol/L: 23.0574 
 
 Surface and Volume Properties
  Accessible surface: 757.128  Positive charged surface: 546.211  Negative charged surface: 206.077  Volume: 422.125
  Hydrophobic surface: 612.332  Hydrophilic surface: 144.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02088260
IFLAB-ZINC05259397