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NCID-ZINC01730939

 MMsINC code: MMs02353804
Type: Neutral
Formula: C26H32N8O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCCN=1)N1CCN(CC1)C(=O)Nc1ccc(cc1)C=1NCCCN
=1
InChI:   InChI=1/C26H32N8O2/c35-25(31-21-7-3-19(4-8-21)23-27-11-1-12-28-23)33-15-17-34(18-16-33)26(36)32-22-9-5-20(6-10-22)24-29-13-2-14-30-24/h3-10H,1-2,11-18H2,(H,27,28)(H,29,30)(H,31,35)(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.596 g/mol  logS: -4.38572  SlogP: 2.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998959  Sterimol/B1: 2.43681  Sterimol/B2: 3.36959  Sterimol/B3: 3.77416
  Sterimol/B4: 5.82574  Sterimol/L: 28.4541 
 
 Surface and Volume Properties
  Accessible surface: 823.876  Positive charged surface: 637.493  Negative charged surface: 186.382  Volume: 467.875
  Hydrophobic surface: 673.747  Hydrophilic surface: 150.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.