MMsINC Database Search


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MMsINC code: MMs02341887

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

O(c1ccc(cc1)C)c1cc2c(cc1)cc[n+](c2)C

InChI:

InChI=1/C17H16NO/c1-13-3-6-16(7-4-13)19-17-8-5-14-9-10-18(2)12-15(14)11-17/h3-12H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8375 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -4.13087	SlogP: 4.12422	Reactive groups: 0

Topological Properties
Globularity: 0.0878011	Sterimol/B1: 2.5619	Sterimol/B2: 3.1178	Sterimol/B3: 5.09795
Sterimol/B4: 5.83083	Sterimol/L: 15.2505

Surface and Volume Properties
Accessible surface: 499.197	Positive charged surface: 339.426	Negative charged surface: 151.598	Volume: 260
Hydrophobic surface: 444.599	Hydrophilic surface: 54.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.