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MMsINC code: MMs02846381

Type: Ionized
Formula: C₁₆H₁₆NO₂+

SMILES:

Oc1cc-2c(cc1C[NH+](C)C)C(=O)c1c-2cccc1

InChI:

InChI=1/C16H15NO2/c1-17(2)9-10-7-14-13(8-15(10)18)11-5-3-4-6-12(11)16(14)19/h3-8,18H,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8378 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.72368	SlogP: 1.5145	Reactive groups: 0

Topological Properties
Globularity: 0.0465648	Sterimol/B1: 1.969	Sterimol/B2: 4.25611	Sterimol/B3: 4.65734
Sterimol/B4: 4.79723	Sterimol/L: 15.3102

Surface and Volume Properties
Accessible surface: 480.253	Positive charged surface: 326.473	Negative charged surface: 142.283	Volume: 255.625
Hydrophobic surface: 355.085	Hydrophilic surface: 125.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02846380
PUBCHEM-ZINC02006252