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FDA-ZINC00000145

 MMsINC code: MMs01724739
Type: Neutral
Formula: C18H19N2+
SMILES:   [NH+]=1CCNC=1C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.43581  SlogP: 1.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230259  Sterimol/B1: 2.42444  Sterimol/B2: 3.25285  Sterimol/B3: 5.17981
  Sterimol/B4: 7.89047  Sterimol/L: 13.3507 
 
 Surface and Volume Properties
  Accessible surface: 504.732  Positive charged surface: 351.231  Negative charged surface: 153.501  Volume: 282.75
  Hydrophobic surface: 428.927  Hydrophilic surface: 75.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01724740
FDA-ZINC00000145