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IBS-ZINC02214644

 MMsINC code: MMs01805165
Type: Neutral
Formula: C23H24N4
SMILES:   n12nc(C)c(c1N=C(C=C2NCc1ccccc1)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H24N4/c1-16(2)20-14-21(24-15-18-10-6-4-7-11-18)27-23(25-20)22(17(3)26-27)19-12-8-5-9-13-19/h4-14,16,24H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -5.94351  SlogP: 5.45522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681237  Sterimol/B1: 2.09971  Sterimol/B2: 3.50881  Sterimol/B3: 3.77877
  Sterimol/B4: 10.5564  Sterimol/L: 18.5169 
 
 Surface and Volume Properties
  Accessible surface: 667.635  Positive charged surface: 414.628  Negative charged surface: 253.007  Volume: 371.375
  Hydrophobic surface: 595.083  Hydrophilic surface: 72.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.