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NCID-ZINC01673644

 MMsINC code: MMs02309485
Type: Tautomer
Formula: C17H24N3+
SMILES:   [n+]1(ccn(C)c1C(N1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C17H24N3/c1-18-13-14-19(2)17(18)16(15-9-5-3-6-10-15)20-11-7-4-8-12-20/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3/q+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.4 g/mol  logS: -1.97805  SlogP: 3.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393502  Sterimol/B1: 2.00968  Sterimol/B2: 3.18404  Sterimol/B3: 6.51563
  Sterimol/B4: 8.05745  Sterimol/L: 11.7158 
 
 Surface and Volume Properties
  Accessible surface: 498.954  Positive charged surface: 407.528  Negative charged surface: 91.4263  Volume: 290.625
  Hydrophobic surface: 427.684  Hydrophilic surface: 71.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02309484
NCID-ZINC01673644