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IBS-ZINC02422170

 MMsINC code: MMs01858840
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C(=O)c1c2nc3c(nc2n(C(C)c2ccccc2)c1N)cccc3)C1CCCCC1
InChI:   InChI=1/C25H26N4O2/c1-16(17-10-4-2-5-11-17)29-23(26)21(25(30)31-18-12-6-3-7-13-18)22-24(29)28-20-15-9-8-14-19(20)27-22/h2,4-5,8-11,14-16,18H,3,6-7,12-13,26H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.52653  SlogP: 5.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703695  Sterimol/B1: 2.21281  Sterimol/B2: 4.4652  Sterimol/B3: 6.36173
  Sterimol/B4: 9.0169  Sterimol/L: 17.4717 
 
 Surface and Volume Properties
  Accessible surface: 699.172  Positive charged surface: 439.606  Negative charged surface: 259.566  Volume: 404.125
  Hydrophobic surface: 576.881  Hydrophilic surface: 122.291
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.