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NCID-ZINC01588440

 MMsINC code: MMs02243968
Type: Neutral
Formula: C26H24N6O2
SMILES:   O(C)c1cc2CCc3c(nc(nc3-c3nc(nc-4c3CCc3cc(OC)ccc3-4)N)N)-c2cc1
InChI:   InChI=1/C26H24N6O2/c1-33-15-5-9-17-13(11-15)3-7-19-21(17)29-25(27)31-23(19)24-20-8-4-14-12-16(34-2)6-10-18(14)22(20)30-26(28)32-24/h5-6,9-12H,3-4,7-8H2,1-2H3,(H2,27,29,31)(H2,28,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.518 g/mol  logS: -8.15564  SlogP: 3.64628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635245  Sterimol/B1: 2.25328  Sterimol/B2: 5.2854  Sterimol/B3: 5.37663
  Sterimol/B4: 5.99675  Sterimol/L: 22.5586 
 
 Surface and Volume Properties
  Accessible surface: 730.988  Positive charged surface: 539.589  Negative charged surface: 181.775  Volume: 420.25
  Hydrophobic surface: 510.497  Hydrophilic surface: 220.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.