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CHEMDIV-ZINC02471979

 MMsINC code: MMs00879346
Type: Neutral
Formula: C20H22N4
SMILES:   n12ncnc1NC(CC2c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C20H22N4/c1-14(2)15-8-10-17(11-9-15)19-12-18(16-6-4-3-5-7-16)23-20-21-13-22-24(19)20/h3-11,13-14,18-19H,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -5.66636  SlogP: 4.7388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109286  Sterimol/B1: 3.24454  Sterimol/B2: 4.46551  Sterimol/B3: 5.13816
  Sterimol/B4: 6.68477  Sterimol/L: 16.1035 
 
 Surface and Volume Properties
  Accessible surface: 595.935  Positive charged surface: 388.413  Negative charged surface: 207.522  Volume: 327.125
  Hydrophobic surface: 457.607  Hydrophilic surface: 138.328
 
 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.