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CHEMDIV-ZINC06806261

 MMsINC code: MMs01033565
Type: Neutral
Formula: C21H30N4OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCN1CCCCC1C
InChI:   InChI=1/C21H30N4OS/c1-16-7-3-6-11-24(16)14-10-22-20(26)17-8-9-18-19(15-17)27-21(23-18)25-12-4-2-5-13-25/h8-9,15-16H,2-7,10-14H2,1H3,(H,22,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -4.47867  SlogP: 3.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216379  Sterimol/B1: 2.26716  Sterimol/B2: 2.4359  Sterimol/B3: 4.57336
  Sterimol/B4: 6.26481  Sterimol/L: 22.7298 
 
 Surface and Volume Properties
  Accessible surface: 692.865  Positive charged surface: 506.085  Negative charged surface: 186.78  Volume: 385.875
  Hydrophobic surface: 597.652  Hydrophilic surface: 95.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01033566
CHEMDIV-ZINC06806261