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PUBCHEM-ZINC06280458

 MMsINC code: MMs03655655
Type: Neutral
Formula: C26H25N5O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1c2c(n(c1)CCOc1cc(C)c(cc1)C)cccc2
)C
InChI:   InChI=1/C26H25N5O2/c1-15-8-9-18(12-16(15)2)32-11-10-31-14-21(19-6-4-5-7-22(19)31)24-20(13-27)25(28)33-26-23(24)17(3)29-30-26/h4-9,12,14,24H,10-11,28H2,1-3H3,(H,29,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.519 g/mol  logS: -6.32461  SlogP: 4.85324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152292  Sterimol/B1: 3.86475  Sterimol/B2: 4.98355  Sterimol/B3: 6.04345
  Sterimol/B4: 7.72416  Sterimol/L: 17.7966 
 
 Surface and Volume Properties
  Accessible surface: 739.19  Positive charged surface: 439.848  Negative charged surface: 298.21  Volume: 425.75
  Hydrophobic surface: 549.243  Hydrophilic surface: 189.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.