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PUBCHEM-ZINC00238401

 MMsINC code: MMs02643900
Type: Neutral
Formula: C18H23N3
SMILES:   n1ccccc1N1CCN(CC1)Cc1ccc(cc1C)C
InChI:   InChI=1/C18H23N3/c1-15-6-7-17(16(2)13-15)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -3.12788  SlogP: 3.28704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111278  Sterimol/B1: 2.56855  Sterimol/B2: 2.60623  Sterimol/B3: 4.99716
  Sterimol/B4: 6.02031  Sterimol/L: 16.7499 
 
 Surface and Volume Properties
  Accessible surface: 543.459  Positive charged surface: 395.537  Negative charged surface: 147.922  Volume: 299.375
  Hydrophobic surface: 516.665  Hydrophilic surface: 26.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02643901
PUBCHEM-ZINC00238401