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ENAMINE-ZINC05343242

 MMsINC code: MMs01608280
Type: Neutral
Formula: C26H23N5O
SMILES:   O(C)c1ccc(cc1)C1n2c3c(nc2Nc2n(nc(c12)C)-c1ccccc1C)cccc3
InChI:   InChI=1/C26H23N5O/c1-16-8-4-6-10-21(16)31-25-23(17(2)29-31)24(18-12-14-19(32-3)15-13-18)30-22-11-7-5-9-20(22)27-26(30)28-25/h4-15,24H,1-3H3,(H,27,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.80036  SlogP: 5.63764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190913  Sterimol/B1: 4.41785  Sterimol/B2: 4.43726  Sterimol/B3: 5.49464
  Sterimol/B4: 8.79053  Sterimol/L: 15.6028 
 
 Surface and Volume Properties
  Accessible surface: 684.619  Positive charged surface: 420.788  Negative charged surface: 263.831  Volume: 411.375
  Hydrophobic surface: 618.998  Hydrophilic surface: 65.621
 
 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.