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ENAMINE-ZINC06648892

 MMsINC code: MMs01690306
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)NC(C)C)c1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C23H26N4O2S/c1-16(2)25-22(28)14-30-21-7-5-4-6-20(21)23(29)26-17(3)18-8-10-19(11-9-18)27-13-12-24-15-27/h4-13,15-17H,14H2,1-3H3,(H,25,28)(H,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.7966  SlogP: 4.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346187  Sterimol/B1: 2.27015  Sterimol/B2: 2.32835  Sterimol/B3: 5.90349
  Sterimol/B4: 8.55417  Sterimol/L: 23.2646 
 
 Surface and Volume Properties
  Accessible surface: 748.185  Positive charged surface: 464.801  Negative charged surface: 283.384  Volume: 412.5
  Hydrophobic surface: 557.6  Hydrophilic surface: 190.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.