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CHEMDIV-ZINC02472210

 MMsINC code: MMs00879444
Type: Neutral
Formula: C21H25N5
SMILES:   n12nc(nc1NC(CC2c1ccc(cc1)CC)c1ccc(cc1)CC)N
InChI:   InChI=1/C21H25N5/c1-3-14-5-9-16(10-6-14)18-13-19(17-11-7-15(4-2)8-12-17)26-21(23-18)24-20(22)25-26/h5-12,18-19H,3-4,13H2,1-2H3,(H3,22,23,24,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.466 g/mol  logS: -6.4629  SlogP: 4.32234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158973  Sterimol/B1: 2.1637  Sterimol/B2: 2.85831  Sterimol/B3: 6.19666
  Sterimol/B4: 9.5419  Sterimol/L: 16.5378 
 
 Surface and Volume Properties
  Accessible surface: 632.111  Positive charged surface: 426.56  Negative charged surface: 205.551  Volume: 351.375
  Hydrophobic surface: 441.234  Hydrophilic surface: 190.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.