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CHEMDIV-ZINC02472371

 MMsINC code: MMs00879498
Type: Neutral
Formula: C21H25N5
SMILES:   n12nc(nc1NC(CC2c1ccc(cc1)C(C)C)c1ccc(cc1)C)N
InChI:   InChI=1/C21H25N5/c1-13(2)15-8-10-17(11-9-15)19-12-18(16-6-4-14(3)5-7-16)23-21-24-20(22)25-26(19)21/h4-11,13,18-19H,12H2,1-3H3,(H3,22,23,24,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.466 g/mol  logS: -6.4629  SlogP: 4.62942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134667  Sterimol/B1: 2.48989  Sterimol/B2: 2.55554  Sterimol/B3: 6.36734
  Sterimol/B4: 8.58158  Sterimol/L: 16.915 
 
 Surface and Volume Properties
  Accessible surface: 632.393  Positive charged surface: 417.934  Negative charged surface: 214.459  Volume: 353.25
  Hydrophobic surface: 445.212  Hydrophilic surface: 187.181
 
 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.