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CHEMDIV-ZINC06750971

 MMsINC code: MMs01013810
Type: Neutral
Formula: C24H38N4OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCCCN(CCCC)CC)c(cc(c2)C)C
InChI:   InChI=1/C24H38N4OS/c1-5-7-12-27(6-2)13-9-11-25-23(29)20-10-8-14-28(17-20)24-26-22-19(4)15-18(3)16-21(22)30-24/h15-16,20H,5-14,17H2,1-4H3,(H,25,29)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.661 g/mol  logS: -5.18603  SlogP: 4.75784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836543  Sterimol/B1: 2.50554  Sterimol/B2: 3.94629  Sterimol/B3: 7.95218
  Sterimol/B4: 9.74569  Sterimol/L: 20.0221 
 
 Surface and Volume Properties
  Accessible surface: 823.148  Positive charged surface: 600.188  Negative charged surface: 222.96  Volume: 451.375
  Hydrophobic surface: 707.645  Hydrophilic surface: 115.503
 
 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: 0
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Ions/Tautomers related molecules


MMs01013811
CHEMDIV-ZINC06750971