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MDPI-ZINC03851836

 MMsINC code: MMs02183521
Type: Tautomer
Formula: C19H25N5
SMILES:   n1n(CN(Cc2ccccc2)Cn2nc(cc2C)C)c(cc1C)C
InChI:   InChI=1/C19H25N5/c1-15-10-17(3)23(20-15)13-22(12-19-8-6-5-7-9-19)14-24-18(4)11-16(2)21-24/h5-11H,12-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -2.16967  SlogP: 4.22988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401085  Sterimol/B1: 2.52142  Sterimol/B2: 4.27255  Sterimol/B3: 6.7207
  Sterimol/B4: 8.6787  Sterimol/L: 13.2883 
 
 Surface and Volume Properties
  Accessible surface: 619.956  Positive charged surface: 384.027  Negative charged surface: 235.929  Volume: 341.875
  Hydrophobic surface: 571.447  Hydrophilic surface: 48.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02183520
MDPI-ZINC03851836