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IFLAB-ZINC04272744

 MMsINC code: MMs02033202
Type: Neutral
Formula: C21H28N6
SMILES:   n1c(Nc2ccc(cc2C)C)c2c(nc1N1CC(CC(C1)C)C)n(nc2)C
InChI:   InChI=1/C21H28N6/c1-13-6-7-18(16(4)9-13)23-19-17-10-22-26(5)20(17)25-21(24-19)27-11-14(2)8-15(3)12-27/h6-7,9-10,14-15H,8,11-12H2,1-5H3,(H,23,24,25)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -5.48178  SlogP: 4.56524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730405  Sterimol/B1: 2.64782  Sterimol/B2: 3.94113  Sterimol/B3: 4.16226
  Sterimol/B4: 9.46658  Sterimol/L: 14.2835 
 
 Surface and Volume Properties
  Accessible surface: 633.162  Positive charged surface: 475.857  Negative charged surface: 151.748  Volume: 371.875
  Hydrophobic surface: 546.159  Hydrophilic surface: 87.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.