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CHEMBRIDGE-ZINC04674099

 MMsINC code: MMs00775852
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1NC(=NC2=C1CCCC2)N/C(=N\C(=O)c1ccc(cc1)C)/Nc1cc(ccc1)C
InChI:   InChI=1/C24H25N5O2/c1-15-10-12-17(13-11-15)21(30)27-23(25-18-7-5-6-16(2)14-18)29-24-26-20-9-4-3-8-19(20)22(31)28-24/h5-7,10-14H,3-4,8-9H2,1-2H3,(H3,25,26,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.69609  SlogP: 3.81524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212409  Sterimol/B1: 3.13242  Sterimol/B2: 3.29654  Sterimol/B3: 4.85084
  Sterimol/B4: 8.79979  Sterimol/L: 19.1715 
 
 Surface and Volume Properties
  Accessible surface: 686.43  Positive charged surface: 438.819  Negative charged surface: 247.611  Volume: 400
  Hydrophobic surface: 556.716  Hydrophilic surface: 129.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.