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IBS-ZINC05047381

 MMsINC code: MMs01917600
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3)C1CCCCC1
InChI:   InChI=1/C25H26N4O2/c26-23-21(25(30)31-18-11-5-2-6-12-18)22-24(28-20-14-8-7-13-19(20)27-22)29(23)16-15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16,26H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.26079  SlogP: 5.16527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412577  Sterimol/B1: 3.0754  Sterimol/B2: 3.25123  Sterimol/B3: 4.2583
  Sterimol/B4: 11.9116  Sterimol/L: 18.6218 
 
 Surface and Volume Properties
  Accessible surface: 724.277  Positive charged surface: 455.815  Negative charged surface: 268.462  Volume: 408
  Hydrophobic surface: 618.906  Hydrophilic surface: 105.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.