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PUBCHEM-ZINC06388587

 MMsINC code: MMs03701351
Type: Ionized
Formula: C20H32N3O3S+
SMILES:   S=C(N(CC1OCCC1)C1CC[NH+](CC1)C)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C20H31N3O3S/c1-22-10-8-15(9-11-22)23(14-17-5-4-12-26-17)20(27)21-18-7-6-16(24-2)13-19(18)25-3/h6-7,13,15,17H,4-5,8-12,14H2,1-3H3,(H,21,27)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.56 g/mol  logS: -3.99744  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656269  Sterimol/B1: 3.34148  Sterimol/B2: 3.59805  Sterimol/B3: 3.91185
  Sterimol/B4: 8.36373  Sterimol/L: 18.5732 
 
 Surface and Volume Properties
  Accessible surface: 657.894  Positive charged surface: 541.812  Negative charged surface: 116.081  Volume: 396.875
  Hydrophobic surface: 548.395  Hydrophilic surface: 109.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03701350
PUBCHEM-ZINC06388587