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ENAMINE-ZINC03378747

 MMsINC code: MMs01405563
Type: Neutral
Formula: C33H32N4OS
SMILES:   S1c2c(N(c3c1cccc3)CCC(=O)NCC(c1ccc(N(C)C)cc1)c1c3c([nH]c1)cc
cc3)cccc2
InChI:   InChI=1/C33H32N4OS/c1-36(2)24-17-15-23(16-18-24)26(27-22-34-28-10-4-3-9-25(27)28)21-35-33(38)19-20-37-29-11-5-7-13-31(29)39-32-14-8-6-12-30(32)37/h3-18,22,26,34H,19-21H2,1-2H3,(H,35,38)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.712 g/mol  logS: -7.48383  SlogP: 7.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118924  Sterimol/B1: 3.21454  Sterimol/B2: 4.84227  Sterimol/B3: 5.62939
  Sterimol/B4: 9.62334  Sterimol/L: 21.052 
 
 Surface and Volume Properties
  Accessible surface: 870.072  Positive charged surface: 539.566  Negative charged surface: 327.955  Volume: 525.75
  Hydrophobic surface: 752.872  Hydrophilic surface: 117.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.