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NCID-ZINC01623030

 MMsINC code: MMs02270540
Type: Neutral
Formula: C17H23N3+2
SMILES:   [NH+]12C(C3[NH+](CCc4c3[nH]c3c4cccc3)C1)CCCC2
InChI:   InChI=1/C17H21N3/c1-2-6-14-12(5-1)13-8-10-20-11-19-9-4-3-7-15(19)17(20)16(13)18-14/h1-2,5-6,15,17-18H,3-4,7-11H2/p+2/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -2.34062  SlogP: 0.15397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542868  Sterimol/B1: 2.91133  Sterimol/B2: 3.54363  Sterimol/B3: 4.24277
  Sterimol/B4: 5.71824  Sterimol/L: 14.7433 
 
 Surface and Volume Properties
  Accessible surface: 500.946  Positive charged surface: 386.251  Negative charged surface: 108.985  Volume: 279.375
  Hydrophobic surface: 449.879  Hydrophilic surface: 51.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs02270541
NCID-ZINC01623030