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ASINEX-ZINC02494859

 MMsINC code: MMs00273395
Type: Tautomer
Formula: C19H22N2
SMILES:   n1(c2c(cc(cc2)CN2CCCC2)c2c1cccc2)CC
InChI:   InChI=1/C19H22N2/c1-2-21-18-8-4-3-7-16(18)17-13-15(9-10-19(17)21)14-20-11-5-6-12-20/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -4.16651  SlogP: 4.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716805  Sterimol/B1: 2.42259  Sterimol/B2: 2.86987  Sterimol/B3: 4.46952
  Sterimol/B4: 8.34161  Sterimol/L: 15.428 
 
 Surface and Volume Properties
  Accessible surface: 541.545  Positive charged surface: 367.331  Negative charged surface: 162.562  Volume: 298.25
  Hydrophobic surface: 510.521  Hydrophilic surface: 31.024
 
 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:


MMs00273394
ASINEX-ZINC02494859