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FDA-ZINC01530764

 MMsINC code: MMs01725550
Type: Tautomer
Formula: C19H21N
SMILES:   N(CCCC1c2c(C=Cc3c1cccc3)cccc2)C
InChI:   InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.384 g/mol  logS: -4.14808  SlogP: 4.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225244  Sterimol/B1: 2.7935  Sterimol/B2: 4.15873  Sterimol/B3: 4.1733
  Sterimol/B4: 7.75501  Sterimol/L: 14.6375 
 
 Surface and Volume Properties
  Accessible surface: 522.842  Positive charged surface: 371.188  Negative charged surface: 151.654  Volume: 286.5
  Hydrophobic surface: 497.52  Hydrophilic surface: 25.322
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01725549
FDA-ZINC01530764