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CHEMBRIDGE-ZINC02839574

 MMsINC code: MMs00724008
Type: Neutral
Formula: C25H25N3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(N(CC)CC)cc2)cc1)C
InChI:   InChI=1/C25H25N3S/c1-4-28(5-2)22-13-7-19(8-14-22)17-26-21-11-9-20(10-12-21)25-27-23-15-6-18(3)16-24(23)29-25/h6-17H,4-5H2,1-3H3/b26-17+

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Potential Energy
Epot(MMFF94)=100.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.562 g/mol  logS: -7.73614  SlogP: 6.86852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207218  Sterimol/B1: 2.01236  Sterimol/B2: 2.46894  Sterimol/B3: 5.24606
  Sterimol/B4: 5.60194  Sterimol/L: 23.4883 
 
 Surface and Volume Properties
  Accessible surface: 724.222  Positive charged surface: 441.106  Negative charged surface: 283.115  Volume: 407.875
  Hydrophobic surface: 626.479  Hydrophilic surface: 97.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.