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CHEMSTAR-ZINC03098283

 MMsINC code: MMs01083176
Type: Tautomer
Formula: C19H21N3
SMILES:   n1c2c(n(Cc3ccccc3)c1N1CCCCC1)cccc2
InChI:   InChI=1/C19H21N3/c1-3-9-16(10-4-1)15-22-18-12-6-5-11-17(18)20-19(22)21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.74979  SlogP: 4.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163175  Sterimol/B1: 2.34912  Sterimol/B2: 2.61168  Sterimol/B3: 4.67894
  Sterimol/B4: 9.71473  Sterimol/L: 13.4836 
 
 Surface and Volume Properties
  Accessible surface: 528.804  Positive charged surface: 345.201  Negative charged surface: 183.602  Volume: 303.875
  Hydrophobic surface: 493.071  Hydrophilic surface: 35.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01083175
CHEMSTAR-ZINC03098283