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PUBCHEM-ZINC06565331

 MMsINC code: MMs03800158
Type: Neutral
Formula: C23H28N4S
SMILES:   S=C(N(Cc1ccc(cc1)C)CCCn1ccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C23H28N4S/c1-19-9-11-21(12-10-19)17-27(15-6-14-26-16-13-24-18-26)23(28)25-20(2)22-7-4-3-5-8-22/h3-5,7-13,16,18,20H,6,14-15,17H2,1-2H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -5.78319  SlogP: 5.34782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159177  Sterimol/B1: 2.98439  Sterimol/B2: 6.12041  Sterimol/B3: 7.24764
  Sterimol/B4: 7.7933  Sterimol/L: 16.3468 
 
 Surface and Volume Properties
  Accessible surface: 705.87  Positive charged surface: 440.351  Negative charged surface: 265.519  Volume: 405.875
  Hydrophobic surface: 602.728  Hydrophilic surface: 103.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.