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CHEMDIV-ZINC07006080

 MMsINC code: MMs01071230
Type: Neutral
Formula: C21H32N6OS
SMILES:   s1c(nnc1-n1cccc1C(=O)NCCCN(C)C1CCCCC1)N1CCCC1
InChI:   InChI=1/C21H32N6OS/c1-25(17-9-3-2-4-10-17)13-8-12-22-19(28)18-11-7-16-27(18)21-24-23-20(29-21)26-14-5-6-15-26/h7,11,16-17H,2-6,8-10,12-15H2,1H3,(H,22,28)

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Potential Energy
Epot(MMFF94)=111.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.594 g/mol  logS: -4.43556  SlogP: 3.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021219  Sterimol/B1: 2.21988  Sterimol/B2: 4.47588  Sterimol/B3: 6.22754
  Sterimol/B4: 7.06961  Sterimol/L: 21.3559 
 
 Surface and Volume Properties
  Accessible surface: 737.488  Positive charged surface: 540.135  Negative charged surface: 197.352  Volume: 409.25
  Hydrophobic surface: 621.464  Hydrophilic surface: 116.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01071231
CHEMDIV-ZINC07006080