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ENAMINE-ZINC03406155

 MMsINC code: MMs01422914
Type: Ionized
Formula: C17H23N3+2
SMILES:   [NH3+][NH+]1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H23N3/c18-20-13-11-19(12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-14H2,18H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -2.87116  SlogP: 0.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186943  Sterimol/B1: 2.37538  Sterimol/B2: 3.50783  Sterimol/B3: 4.15504
  Sterimol/B4: 9.49826  Sterimol/L: 11.8497 
 
 Surface and Volume Properties
  Accessible surface: 526.816  Positive charged surface: 384.237  Negative charged surface: 142.58  Volume: 290.5
  Hydrophobic surface: 435.36  Hydrophilic surface: 91.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01422911
ENAMINE-ZINC03406155