MMsINC Database Search


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MMsINC code: MMs02692285

Type: Neutral
Formula: C₁₆H₂₂N₃O+

SMILES:

O(C)c1ccc(cc1)C[N+]1(CCc2n(cnc2C1)C)C

InChI:

InChI=1/C16H22N3O/c1-18-12-17-15-11-19(2,9-8-16(15)18)10-13-4-6-14(20-3)7-5-13/h4-7,12H,8-11H2,1-3H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.337 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -1.93217	SlogP: 3.02357	Reactive groups: 0

Topological Properties
Globularity: 0.116048	Sterimol/B1: 2.54653	Sterimol/B2: 3.77867	Sterimol/B3: 4.86477
Sterimol/B4: 5.30851	Sterimol/L: 15.8331

Surface and Volume Properties
Accessible surface: 503.177	Positive charged surface: 424.056	Negative charged surface: 79.1212	Volume: 279.375
Hydrophobic surface: 443.497	Hydrophilic surface: 59.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.