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IBS-ZINC02369509

 MMsINC code: MMs01845581
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3)C1CCCCC1
InChI:   InChI=1/C25H30N4O2/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/h7-9,13-14,18H,1-6,10-12,15-16,26H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -6.39877  SlogP: 5.8131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028302  Sterimol/B1: 2.43738  Sterimol/B2: 3.48095  Sterimol/B3: 3.5024
  Sterimol/B4: 11.2688  Sterimol/L: 19.6434 
 
 Surface and Volume Properties
  Accessible surface: 732.945  Positive charged surface: 511.124  Negative charged surface: 221.822  Volume: 417.375
  Hydrophobic surface: 619.007  Hydrophilic surface: 113.938
 
 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.