MMsINC Database Search


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MMsINC code: MMs02635823

Type: Neutral
Formula: C₁₇H₂₀NO+

SMILES:

O=C(c1ccc(cc1)C[N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C17H20NO/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.087 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -3.19876	SlogP: 3.3902	Reactive groups: 0

Topological Properties
Globularity: 0.0539921	Sterimol/B1: 2.34248	Sterimol/B2: 3.08219	Sterimol/B3: 4.66633
Sterimol/B4: 5.31608	Sterimol/L: 15.6087

Surface and Volume Properties
Accessible surface: 489.909	Positive charged surface: 340.568	Negative charged surface: 149.341	Volume: 270.125
Hydrophobic surface: 402.721	Hydrophilic surface: 87.188

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.