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MAYBRIDGE-ZINC01744663

 MMsINC code: MMs02158120
Type: Neutral
Formula: C21H28N4
SMILES:   N(=C\c1ccc(N(C)C)cc1)/CCC\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H28N4/c1-24(2)20-10-6-18(7-11-20)16-22-14-5-15-23-17-19-8-12-21(13-9-19)25(3)4/h6-13,16-17H,5,14-15H2,1-4H3/b22-16+,23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -3.43757  SlogP: 3.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376011  Sterimol/B1: 3.01109  Sterimol/B2: 3.2457  Sterimol/B3: 4.46637
  Sterimol/B4: 6.18578  Sterimol/L: 22.6275 
 
 Surface and Volume Properties
  Accessible surface: 703.008  Positive charged surface: 569.823  Negative charged surface: 133.185  Volume: 369.125
  Hydrophobic surface: 668.341  Hydrophilic surface: 34.667
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.