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CHEMDIV-ZINC02487928

 MMsINC code: MMs00881023
Type: Neutral
Formula: C21H24N4
SMILES:   n12ncnc1NC(CC2c1ccc(cc1)CC)c1ccc(cc1)CC
InChI:   InChI=1/C21H24N4/c1-3-15-5-9-17(10-6-15)19-13-20(25-21(24-19)22-14-23-25)18-11-7-16(4-2)8-12-18/h5-12,14,19-20H,3-4,13H2,1-2H3,(H,22,23,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -6.14028  SlogP: 4.74014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797953  Sterimol/B1: 3.17372  Sterimol/B2: 3.96069  Sterimol/B3: 4.44406
  Sterimol/B4: 7.87437  Sterimol/L: 17.8367 
 
 Surface and Volume Properties
  Accessible surface: 628.033  Positive charged surface: 418.919  Negative charged surface: 209.114  Volume: 345.625
  Hydrophobic surface: 482.431  Hydrophilic surface: 145.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.