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PUBCHEM-ZINC04965928

MMsINC code: MMs03186547

Type: Neutral
Formula: C24H26N4O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)cc1
InChI:   InChI=1/C24H26N4O2/c1-18-11-14-25-24(26-18)28-15-12-20(13-16-28)23(29)27-21-7-9-22(10-8-21)30-17-19-5-3-2-4-6-19/h2-11,14,20H,12-13,15-17H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.25385  SlogP: 4.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023523  Sterimol/B1: 2.19114  Sterimol/B2: 3.69  Sterimol/B3: 3.73754
  Sterimol/B4: 6.99053  Sterimol/L: 24.3361 
 
 Surface and Volume Properties
  Accessible surface: 732.299  Positive charged surface: 499.547  Negative charged surface: 232.752  Volume: 399.375
  Hydrophobic surface: 659.589  Hydrophilic surface: 72.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.