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PUBCHEM-ZINC04955437

 MMsINC code: MMs03186072
Type: Neutral
Formula: C24H28N4O
SMILES:   O(CCC)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C24H28N4O/c1-5-12-29-23-15-20(28(6-2)7-3)10-9-18(23)14-19(16-25)24-26-21-11-8-17(4)13-22(21)27-24/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,27)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.90575  SlogP: 5.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194254  Sterimol/B1: 2.60819  Sterimol/B2: 5.69909  Sterimol/B3: 6.33788
  Sterimol/B4: 8.29964  Sterimol/L: 16.1227 
 
 Surface and Volume Properties
  Accessible surface: 704.052  Positive charged surface: 468.885  Negative charged surface: 235.166  Volume: 403.75
  Hydrophobic surface: 523.747  Hydrophilic surface: 180.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.