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CHEMDIV-ZINC04757391

 MMsINC code: MMs00947286
Type: Ionized
Formula: C23H35N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+]1CCCCC1)CC
InChI:   InChI=1/C23H34N4OS/c1-2-18-7-8-20-21(17-18)29-23(25-20)27-15-9-19(10-16-27)22(28)24-11-6-14-26-12-4-3-5-13-26/h7-8,17,19H,2-6,9-16H2,1H3,(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=22.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.626 g/mol  logS: -4.89913  SlogP: 2.65017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391719  Sterimol/B1: 2.20289  Sterimol/B2: 3.84041  Sterimol/B3: 3.8796
  Sterimol/B4: 9.44803  Sterimol/L: 21.4345 
 
 Surface and Volume Properties
  Accessible surface: 758.676  Positive charged surface: 588.125  Negative charged surface: 170.551  Volume: 426.875
  Hydrophobic surface: 635.985  Hydrophilic surface: 122.691
 
 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:


MMs00947285
CHEMDIV-ZINC04757391