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CHEMDIV-ZINC06806290

 MMsINC code: MMs01033607
Type: Ionized
Formula: C23H35N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C23H34N4OS/c1-17-9-14-27(15-10-17)23-25-20-8-7-19(16-21(20)29-23)22(28)24-11-5-13-26-12-4-3-6-18(26)2/h7-8,16-18H,3-6,9-15H2,1-2H3,(H,24,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.626 g/mol  logS: -5.17127  SlogP: 3.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158664  Sterimol/B1: 2.48742  Sterimol/B2: 4.30653  Sterimol/B3: 4.51745
  Sterimol/B4: 4.68854  Sterimol/L: 24.3331 
 
 Surface and Volume Properties
  Accessible surface: 759.849  Positive charged surface: 574.678  Negative charged surface: 185.17  Volume: 430.375
  Hydrophobic surface: 623.312  Hydrophilic surface: 136.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01033606
CHEMDIV-ZINC06806290