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CHEMBLOCK-ZINC00558808

 MMsINC code: MMs00505487
Type: Tautomer
Formula: C20H20N4
SMILES:   n12N=C(c3c(-c1nc1c2cc(N2CCCCC2)cc1)cccc3)C
InChI:   InChI=1/C20H20N4/c1-14-16-7-3-4-8-17(16)20-21-18-10-9-15(13-19(18)24(20)22-14)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.408 g/mol  logS: -5.73361  SlogP: 4.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184665  Sterimol/B1: 2.0586  Sterimol/B2: 2.81832  Sterimol/B3: 3.40197
  Sterimol/B4: 8.17081  Sterimol/L: 17.5743 
 
 Surface and Volume Properties
  Accessible surface: 564.389  Positive charged surface: 373.308  Negative charged surface: 191.081  Volume: 315.375
  Hydrophobic surface: 511.04  Hydrophilic surface: 53.349
 
 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:


MMs00505486
CHEMBLOCK-ZINC00558808