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IFLAB-ZINC02722396

 MMsINC code: MMs02002112
Type: Neutral
Formula: C26H28N4S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cccnc1)CCc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C26H28N4S/c1-18-6-4-8-22(14-18)29-26(31)30(17-21-7-5-12-27-16-21)13-11-23-20(3)28-25-10-9-19(2)15-24(23)25/h4-10,12,14-16,28H,11,13,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.604 g/mol  logS: -6.66604  SlogP: 6.19623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903627  Sterimol/B1: 2.30975  Sterimol/B2: 4.03243  Sterimol/B3: 6.13624
  Sterimol/B4: 8.94184  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 724.155  Positive charged surface: 451.661  Negative charged surface: 268.031  Volume: 437.75
  Hydrophobic surface: 637.347  Hydrophilic surface: 86.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.