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CHEMDIV-ZINC06806353

 MMsINC code: MMs01033686
Type: Ionized
Formula: C20H29N4O2S+
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C20H28N4O2S/c1-15-4-2-3-8-23(15)9-7-21-19(25)16-5-6-17-18(14-16)27-20(22-17)24-10-12-26-13-11-24/h5-6,14-15H,2-4,7-13H2,1H3,(H,21,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -3.99161  SlogP: 1.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242716  Sterimol/B1: 2.20388  Sterimol/B2: 2.43816  Sterimol/B3: 4.60423
  Sterimol/B4: 6.21907  Sterimol/L: 22.1687 
 
 Surface and Volume Properties
  Accessible surface: 687.143  Positive charged surface: 520.467  Negative charged surface: 166.676  Volume: 383.125
  Hydrophobic surface: 560.981  Hydrophilic surface: 126.162
 
 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:


MMs01033685
CHEMDIV-ZINC06806353