MMsINC Database Search


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MMsINC code: MMs02341886

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

O(c1c2c(ccc1)c[n+](cc2)C)c1ccc(cc1)C

InChI:

InChI=1/C17H16NO/c1-13-6-8-15(9-7-13)19-17-5-3-4-14-12-18(2)11-10-16(14)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)=84.6474 kcal/mol

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

Topological Properties
Globularity: 0.0441111	Sterimol/B1: 3.34231	Sterimol/B2: 3.52094	Sterimol/B3: 3.97775
Sterimol/B4: 4.8559	Sterimol/L: 15.9375

Surface and Volume Properties
Accessible surface: 493.181	Positive charged surface: 341.358	Negative charged surface: 142.21	Volume: 259.375
Hydrophobic surface: 437.108	Hydrophilic surface: 56.073

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.