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ENAMINE-ZINC03541541

 MMsINC code: MMs01498634
Type: Tautomer
Formula: C21H24N4O3S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(CC(=O)Nc1ccc(OC)cc1)C
InChI:   InChI=1/C21H24N4O3S/c1-25(12-18(26)22-13-7-9-14(28-2)10-8-13)11-17-23-20(27)19-15-5-3-4-6-16(15)29-21(19)24-17/h7-10H,3-6,11-12H2,1-2H3,(H,22,26)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.18997  SlogP: 2.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217378  Sterimol/B1: 2.11333  Sterimol/B2: 3.6109  Sterimol/B3: 4.44839
  Sterimol/B4: 6.92715  Sterimol/L: 20.4331 
 
 Surface and Volume Properties
  Accessible surface: 691.323  Positive charged surface: 497.778  Negative charged surface: 193.545  Volume: 382
  Hydrophobic surface: 566.864  Hydrophilic surface: 124.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01498633
ENAMINE-ZINC03541541