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CHEMDIV-ZINC06748618

 MMsINC code: MMs01010969
Type: Neutral
Formula: C24H30N4OS
SMILES:   S(Cc1ccc(cc1)C)c1nc2c(n1C)cc(cc2)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C24H30N4OS/c1-4-28-13-5-6-20(28)15-25-23(29)19-11-12-21-22(14-19)27(3)24(26-21)30-16-18-9-7-17(2)8-10-18/h7-12,14,20H,4-6,13,15-16H2,1-3H3,(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -6.48716  SlogP: 5.01372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236254  Sterimol/B1: 2.78835  Sterimol/B2: 3.91483  Sterimol/B3: 4.61969
  Sterimol/B4: 5.98422  Sterimol/L: 24.8143 
 
 Surface and Volume Properties
  Accessible surface: 774.66  Positive charged surface: 528.485  Negative charged surface: 246.175  Volume: 427.75
  Hydrophobic surface: 652.495  Hydrophilic surface: 122.165
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01010970
CHEMDIV-ZINC06748618