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COMGENEX-ZINC06739807

 MMsINC code: MMs01198676
Type: Ionized
Formula: C23H36N5OS+
SMILES:   s1nc(nc1N1CC[NH+](CC1)CCNC(=O)C(CCCC)CC)Cc1ccccc1
InChI:   InChI=1/C23H35N5OS/c1-3-5-11-20(4-2)22(29)24-12-13-27-14-16-28(17-15-27)23-25-21(26-30-23)18-19-9-7-6-8-10-19/h6-10,20H,3-5,11-18H2,1-2H3,(H,24,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.641 g/mol  logS: -5.55194  SlogP: 2.16637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259207  Sterimol/B1: 3.56452  Sterimol/B2: 3.74843  Sterimol/B3: 3.84476
  Sterimol/B4: 6.76973  Sterimol/L: 24.4946 
 
 Surface and Volume Properties
  Accessible surface: 797.249  Positive charged surface: 623.937  Negative charged surface: 173.312  Volume: 445.375
  Hydrophobic surface: 653.711  Hydrophilic surface: 143.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01198675
COMGENEX-ZINC06739807