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ASINEX-ZINC04965982

 MMsINC code: MMs00414881
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C24H26N4O/c1-18-12-15-25-24(26-18)28-16-13-21(14-17-28)23(29)27-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,15,21-22H,13-14,16-17H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -5.14751  SlogP: 4.00272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114194  Sterimol/B1: 2.68037  Sterimol/B2: 5.31698  Sterimol/B3: 5.80705
  Sterimol/B4: 6.59972  Sterimol/L: 18.3767 
 
 Surface and Volume Properties
  Accessible surface: 689.924  Positive charged surface: 464.698  Negative charged surface: 225.226  Volume: 391.375
  Hydrophobic surface: 632.916  Hydrophilic surface: 57.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.