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ASINEX-ZINC04993646

 MMsINC code: MMs00426149
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)Cc1ccc(cc1)C)Nc1ccc(cc1)C#N
InChI:   InChI=1/C24H28N4O/c1-17-5-7-19(8-6-17)16-28-22-3-2-4-23(28)14-21(13-22)27-24(29)26-20-11-9-18(15-25)10-12-20/h5-12,21-23H,2-4,13-14,16H2,1H3,(H2,26,27,29)/t21-,22+,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.22536  SlogP: 4.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771968  Sterimol/B1: 2.32272  Sterimol/B2: 2.77947  Sterimol/B3: 4.82592
  Sterimol/B4: 10.2039  Sterimol/L: 19.0325 
 
 Surface and Volume Properties
  Accessible surface: 697.7  Positive charged surface: 451.151  Negative charged surface: 246.549  Volume: 390.875
  Hydrophobic surface: 555.792  Hydrophilic surface: 141.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00426150
ASINEX-ZINC04993646