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CHEMBLOCK-ZINC00558806

 MMsINC code: MMs00505485
Type: Tautomer
Formula: C19H18N4
SMILES:   n12N=C(c3c(-c1nc1c2cc(N2CCCC2)cc1)cccc3)C
InChI:   InChI=1/C19H18N4/c1-13-15-6-2-3-7-16(15)19-20-17-9-8-14(22-10-4-5-11-22)12-18(17)23(19)21-13/h2-3,6-9,12H,4-5,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.381 g/mol  logS: -5.53184  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210028  Sterimol/B1: 2.1371  Sterimol/B2: 2.53548  Sterimol/B3: 3.58957
  Sterimol/B4: 8.21057  Sterimol/L: 16.7145 
 
 Surface and Volume Properties
  Accessible surface: 545.247  Positive charged surface: 355.487  Negative charged surface: 189.76  Volume: 299.75
  Hydrophobic surface: 487.071  Hydrophilic surface: 58.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00505484
CHEMBLOCK-ZINC00558806