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ENAMINE-ZINC05721682

 MMsINC code: MMs01637087
Type: Ionized
Formula: C23H27N4OS+
SMILES:   s1c(C)c(C)c(C[NH+]2CCN(CC2)c2ncccc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-17-18(2)29-23(25-22(28)19-8-4-3-5-9-19)20(17)16-26-12-14-27(15-13-26)21-10-6-7-11-24-21/h3-11H,12-16H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -4.56451  SlogP: 3.18374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10162  Sterimol/B1: 2.6593  Sterimol/B2: 2.68079  Sterimol/B3: 4.93983
  Sterimol/B4: 11.965  Sterimol/L: 17.2259 
 
 Surface and Volume Properties
  Accessible surface: 693.662  Positive charged surface: 451.051  Negative charged surface: 242.611  Volume: 406.5
  Hydrophobic surface: 620.004  Hydrophilic surface: 73.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01637086
ENAMINE-ZINC05721682