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PUBCHEM-ZINC00598396

 MMsINC code: MMs02711373
Type: Neutral
Formula: C20H26N4S
SMILES:   S=C(Nc1ncccc1)NCCC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H26N4S/c25-20(23-19-8-4-5-12-21-19)22-13-9-17-10-14-24(15-11-17)16-18-6-2-1-3-7-18/h1-8,12,17H,9-11,13-16H2,(H2,21,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.522 g/mol  logS: -4.19422  SlogP: 3.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422649  Sterimol/B1: 2.51045  Sterimol/B2: 3.02943  Sterimol/B3: 4.38618
  Sterimol/B4: 7.86726  Sterimol/L: 19.881 
 
 Surface and Volume Properties
  Accessible surface: 657.869  Positive charged surface: 451.168  Negative charged surface: 206.701  Volume: 359.125
  Hydrophobic surface: 549.998  Hydrophilic surface: 107.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02711374
PUBCHEM-ZINC00598396