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CHEMDIV-ZINC04757395

 MMsINC code: MMs00947289
Type: Neutral
Formula: C24H38N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN(CCCC)CC)CC
InChI:   InChI=1/C24H38N4OS/c1-4-7-14-27(6-3)15-8-13-25-23(29)20-11-16-28(17-12-20)24-26-21-10-9-19(5-2)18-22(21)30-24/h9-10,18,20H,4-8,11-17H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=75.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.661 g/mol  logS: -5.54078  SlogP: 4.70337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033153  Sterimol/B1: 2.19569  Sterimol/B2: 3.27989  Sterimol/B3: 5.07537
  Sterimol/B4: 8.83466  Sterimol/L: 24.1561 
 
 Surface and Volume Properties
  Accessible surface: 824.261  Positive charged surface: 608.257  Negative charged surface: 216.004  Volume: 450.75
  Hydrophobic surface: 682.502  Hydrophilic surface: 141.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00947290
CHEMDIV-ZINC04757395