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FDA-ZINC01565207

 MMsINC code: MMs01725633
Type: Tautomer
Formula: C16H18N2
SMILES:   Nc1c2c(ccc1)C(CN(C2)C)c1ccccc1
InChI:   InChI=1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -2.80354  SlogP: 3.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142502  Sterimol/B1: 2.25026  Sterimol/B2: 3.45738  Sterimol/B3: 4.30883
  Sterimol/B4: 8.71915  Sterimol/L: 12.5897 
 
 Surface and Volume Properties
  Accessible surface: 465.32  Positive charged surface: 328.215  Negative charged surface: 137.105  Volume: 252.625
  Hydrophobic surface: 407.263  Hydrophilic surface: 58.057
 
 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:


MMs01725632
FDA-ZINC01565207