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CHEMDIV-ZINC06806276

 MMsINC code: MMs01033587
Type: Ionized
Formula: C20H31N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C20H30N4OS/c1-4-23(5-2)13-10-21-19(25)16-6-7-17-18(14-16)26-20(22-17)24-11-8-15(3)9-12-24/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.561 g/mol  logS: -4.54256  SlogP: 2.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227898  Sterimol/B1: 2.41154  Sterimol/B2: 3.34686  Sterimol/B3: 3.90148
  Sterimol/B4: 6.73998  Sterimol/L: 21.6038 
 
 Surface and Volume Properties
  Accessible surface: 701.293  Positive charged surface: 518.628  Negative charged surface: 182.665  Volume: 384.875
  Hydrophobic surface: 543.699  Hydrophilic surface: 157.594
 
 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:


MMs01033586
CHEMDIV-ZINC06806276