MMsINC Database Search


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MMsINC code: MMs01331288

Type: Neutral
Formula: C₁₇H₂₂N₃O+

SMILES:

O=C(Nc1cc(ccc1C)C)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C17H21N3O/c1-13-5-6-14(2)16(11-13)18-17(21)12-20-9-7-15(8-10-20)19(3)4/h5-11H,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.346 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -2.55459	SlogP: 2.56204	Reactive groups: 0

Topological Properties
Globularity: 0.0644662	Sterimol/B1: 2.02738	Sterimol/B2: 3.6814	Sterimol/B3: 3.97981
Sterimol/B4: 7.7048	Sterimol/L: 16.3268

Surface and Volume Properties
Accessible surface: 566.612	Positive charged surface: 431.355	Negative charged surface: 135.257	Volume: 296.375
Hydrophobic surface: 509.41	Hydrophilic surface: 57.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.