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PUBCHEM-ZINC01649714

 MMsINC code: MMs02817717
Type: Neutral
Formula: C27H26N4S
SMILES:   S=C(Nc1c2CCCCc2nc2c1cccc2)Nc1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C27H26N4S/c32-27(30-25-17-9-1-5-13-21(17)28-22-14-6-2-10-18(22)25)31-26-19-11-3-7-15-23(19)29-24-16-8-4-12-20(24)26/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16H2,(H2,28,29,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.599 g/mol  logS: -7.82339  SlogP: 6.34938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18557  Sterimol/B1: 2.55216  Sterimol/B2: 2.94774  Sterimol/B3: 6.14946
  Sterimol/B4: 8.96471  Sterimol/L: 16.7627 
 
 Surface and Volume Properties
  Accessible surface: 686.568  Positive charged surface: 459.713  Negative charged surface: 221.253  Volume: 418.5
  Hydrophobic surface: 609.321  Hydrophilic surface: 77.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.