MMsINC Database Search


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MMsINC code: MMs02223373

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O(C)c1c2c(ccc1OC)cc1c(c2)cc[n+](c1)C

InChI:

InChI=1/C16H16NO2/c1-17-7-6-11-9-14-12(8-13(11)10-17)4-5-15(18-2)16(14)19-3/h4-10H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5131 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.85288	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0185296	Sterimol/B1: 2.52646	Sterimol/B2: 2.59366	Sterimol/B3: 3.98189
Sterimol/B4: 5.9214	Sterimol/L: 15.5442

Surface and Volume Properties
Accessible surface: 487.304	Positive charged surface: 379.334	Negative charged surface: 86.4384	Volume: 254.625
Hydrophobic surface: 417.631	Hydrophilic surface: 69.673

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.