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NCID-ZINC04758171

 MMsINC code: MMs02400509
Type: Neutral
Formula: C29H38N4S
SMILES:   S=C(N\N=C/C(=C\c1ccccc1)/CCCCC)N\N=C\C(=C\c1ccccc1)\CCCCC
InChI:   InChI=1/C29H38N4S/c1-3-5-9-19-27(21-25-15-11-7-12-16-25)23-30-32-29(34)33-31-24-28(20-10-6-4-2)22-26-17-13-8-14-18-26/h7-8,11-18,21-24H,3-6,9-10,19-20H2,1-2H3,(H2,32,33,34)/b27-21-,28-22+,30-23+,31-24-

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Potential Energy
Epot(MMFF94)=319.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.717 g/mol  logS: -9.63941  SlogP: 7.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520379  Sterimol/B1: 2.09896  Sterimol/B2: 3.13806  Sterimol/B3: 4.32357
  Sterimol/B4: 13.3986  Sterimol/L: 20.468 
 
 Surface and Volume Properties
  Accessible surface: 809.57  Positive charged surface: 497.662  Negative charged surface: 311.908  Volume: 498.875
  Hydrophobic surface: 673.394  Hydrophilic surface: 136.176
 
 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.