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ASINEX-ZINC01340962

 MMsINC code: MMs00239854
Type: Neutral
Formula: C21H24N4O
SMILES:   OC1CCCN(C1)C=1n2nc(cc2N=C2C=1CCC2)-c1cc(ccc1)C
InChI:   InChI=1/C21H24N4O/c1-14-5-2-6-15(11-14)19-12-20-22-18-9-3-8-17(18)21(25(20)23-19)24-10-4-7-16(26)13-24/h2,5-6,11-12,16,26H,3-4,7-10,13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.49887  SlogP: 3.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580506  Sterimol/B1: 3.39577  Sterimol/B2: 3.88039  Sterimol/B3: 4.79258
  Sterimol/B4: 6.53147  Sterimol/L: 15.9815 
 
 Surface and Volume Properties
  Accessible surface: 604.1  Positive charged surface: 408.327  Negative charged surface: 195.773  Volume: 348.125
  Hydrophobic surface: 515.77  Hydrophilic surface: 88.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.