MMsINC Database Search


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MMsINC code: MMs03211778

Type: Neutral
Formula: C₁₆H₁₈N₃O+

SMILES:

O(CC)c1cc(N(Cc2ccccc2)C)ccc1[N+]#N

InChI:

InChI=1/C16H18N3O/c1-3-20-16-11-14(9-10-15(16)18-17)19(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1168 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -3.4984	SlogP: 4.47268	Reactive groups: 0

Topological Properties
Globularity: 0.119844	Sterimol/B1: 3.0111	Sterimol/B2: 3.05141	Sterimol/B3: 4.74489
Sterimol/B4: 6.96416	Sterimol/L: 14.3363

Surface and Volume Properties
Accessible surface: 522.474	Positive charged surface: 323.953	Negative charged surface: 198.522	Volume: 276.25
Hydrophobic surface: 420.869	Hydrophilic surface: 101.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.