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IBS-ZINC05186685

 MMsINC code: MMs01928415
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NC(CCc1ccccc1)C)c1c2nc3c(nc2n(CCCC)c1N)cccc3
InChI:   InChI=1/C25H29N5O/c1-3-4-16-30-23(26)21(22-24(30)29-20-13-9-8-12-19(20)28-22)25(31)27-17(2)14-15-18-10-6-5-7-11-18/h5-13,17H,3-4,14-16,26H2,1-2H3,(H,27,31)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.12723  SlogP: 4.98427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100346  Sterimol/B1: 2.47046  Sterimol/B2: 3.60156  Sterimol/B3: 5.29984
  Sterimol/B4: 11.8039  Sterimol/L: 18.5849 
 
 Surface and Volume Properties
  Accessible surface: 765.513  Positive charged surface: 489.305  Negative charged surface: 276.207  Volume: 422.875
  Hydrophobic surface: 612.37  Hydrophilic surface: 153.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.