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ASINEX-ZINC01358462

 MMsINC code: MMs00245209
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C24H26N4O/c1-18-14-15-25-24(26-18)28-16-8-13-21(17-28)23(29)27-22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-15,21-22H,8,13,16-17H2,1H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.922 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: 0.20641  Sterimol/B1: 3.41469  Sterimol/B2: 4.46819  Sterimol/B3: 6.83847
  Sterimol/B4: 7.1839  Sterimol/L: 17.1927 
 
 Surface and Volume Properties
  Accessible surface: 674.884  Positive charged surface: 452.479  Negative charged surface: 222.406  Volume: 392.375
  Hydrophobic surface: 623.795  Hydrophilic surface: 51.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.