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PUBCHEM-ZINC06694670

 MMsINC code: MMs03842819
Type: Neutral
Formula: C21H28N4S
SMILES:   S=C(N(CC1CCC=CC1)CCCn1ccnc1)NCc1ccccc1
InChI:   InChI=1/C21H28N4S/c26-21(23-16-19-8-3-1-4-9-19)25(17-20-10-5-2-6-11-20)14-7-13-24-15-12-22-18-24/h1-5,8-9,12,15,18,20H,6-7,10-11,13-14,16-17H2,(H,23,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.549 g/mol  logS: -4.22421  SlogP: 4.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982077  Sterimol/B1: 2.8047  Sterimol/B2: 2.80575  Sterimol/B3: 5.64161
  Sterimol/B4: 9.02247  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 668.988  Positive charged surface: 453.765  Negative charged surface: 215.223  Volume: 382.375
  Hydrophobic surface: 548.24  Hydrophilic surface: 120.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.