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CHEMBLOCK-ZINC04722805

 MMsINC code: MMs00573962
Type: Tautomer
Formula: C19H18N2
SMILES:   n1c2c(CCCC2c2ccccc2)c(N)c2c1cccc2
InChI:   InChI=1/C19H18N2/c20-18-15-9-4-5-12-17(15)21-19-14(10-6-11-16(18)19)13-7-2-1-3-8-13/h1-5,7-9,12,14H,6,10-11H2,(H2,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.367 g/mol  logS: -4.42557  SlogP: 4.28517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123112  Sterimol/B1: 3.3834  Sterimol/B2: 3.6474  Sterimol/B3: 4.41362
  Sterimol/B4: 7.75812  Sterimol/L: 12.804 
 
 Surface and Volume Properties
  Accessible surface: 503.232  Positive charged surface: 317.06  Negative charged surface: 181.331  Volume: 279.875
  Hydrophobic surface: 451.277  Hydrophilic surface: 51.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00573961
CHEMBLOCK-ZINC04722805