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IBS-ZINC04765607

 MMsINC code: MMs01892255
Type: Tautomer
Formula: C19H20N2
SMILES:   n1c2c(cccc2)c(NC2CCCCC2)c2c1cccc2
InChI:   InChI=1/C19H20N2/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h4-7,10-14H,1-3,8-9H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -5.0877  SlogP: 5.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123692  Sterimol/B1: 2.5362  Sterimol/B2: 3.00672  Sterimol/B3: 4.24179
  Sterimol/B4: 9.61183  Sterimol/L: 12.9681 
 
 Surface and Volume Properties
  Accessible surface: 507.369  Positive charged surface: 323.745  Negative charged surface: 176.737  Volume: 285.125
  Hydrophobic surface: 467.389  Hydrophilic surface: 39.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01892254
IBS-ZINC04765607