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CHEMDIV-ZINC06748719

 MMsINC code: MMs01011085
Type: Neutral
Formula: C24H26N4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)CC)C(=O)NCCN1CCCC1
InChI:   InChI=1/C24H26N4OS/c1-2-17-5-7-18(8-6-17)20-16-28-21-10-9-19(15-22(21)30-24(28)26-20)23(29)25-11-14-27-12-3-4-13-27/h5-10,15-16H,2-4,11-14H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=93.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.89348  SlogP: 4.39187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112913  Sterimol/B1: 2.28641  Sterimol/B2: 2.40812  Sterimol/B3: 4.40628
  Sterimol/B4: 7.56994  Sterimol/L: 24.6488 
 
 Surface and Volume Properties
  Accessible surface: 740.765  Positive charged surface: 464.816  Negative charged surface: 275.949  Volume: 410
  Hydrophobic surface: 626.007  Hydrophilic surface: 114.758
 
 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: 1
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Ions/Tautomers related molecules


MMs01011086
CHEMDIV-ZINC06748719