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IFLAB-ZINC04272760

 MMsINC code: MMs02033216
Type: Neutral
Formula: C25H28N6
SMILES:   n1c(Nc2ccccc2C)c2c(nc1N1CCC(CC1)Cc1ccccc1)n(nc2)C
InChI:   InChI=1/C25H28N6/c1-18-8-6-7-11-22(18)27-23-21-17-26-30(2)24(21)29-25(28-23)31-14-12-20(13-15-31)16-19-9-4-3-5-10-19/h3-11,17,20H,12-16H2,1-2H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -6.6217  SlogP: 5.23359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517471  Sterimol/B1: 3.88044  Sterimol/B2: 3.91158  Sterimol/B3: 4.83244
  Sterimol/B4: 9.75786  Sterimol/L: 17.8629 
 
 Surface and Volume Properties
  Accessible surface: 704.223  Positive charged surface: 494.862  Negative charged surface: 204.072  Volume: 415.875
  Hydrophobic surface: 649.503  Hydrophilic surface: 54.72
 
 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.