MMsINC Database Search


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MMsINC code: MMs02218061

Type: Neutral
Formula: C₁₇H₁₆NO₂+

SMILES:

O(C)c1cc2c3c4[n+](CCc4ccc3)cc2cc1OC

InChI:

InChI=1/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.158 kcal/mol

Physical Properties
Molecular Weight: 266.32 g/mol	logS: -4.00555	SlogP: 3.12017	Reactive groups: 0

Topological Properties
Globularity: 0.0179568	Sterimol/B1: 1.969	Sterimol/B2: 2.37446	Sterimol/B3: 2.39298
Sterimol/B4: 7.58255	Sterimol/L: 13.1632

Surface and Volume Properties
Accessible surface: 492.237	Positive charged surface: 370.309	Negative charged surface: 104.617	Volume: 261.5
Hydrophobic surface: 442.128	Hydrophilic surface: 50.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.