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MMsINC code: MMs02298650

Type: Ionized
Formula: C₁₉H₁₉N₂O₃+

SMILES:

Oc1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(22)9-11/h2-9,16-17,20-22H,10H2,1H3/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6311 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.5418	SlogP: 1.71947	Reactive groups: 0

Topological Properties
Globularity: 0.204736	Sterimol/B1: 2.29313	Sterimol/B2: 2.44055	Sterimol/B3: 5.4547
Sterimol/B4: 9.43219	Sterimol/L: 14.4784

Surface and Volume Properties
Accessible surface: 564.518	Positive charged surface: 375.555	Negative charged surface: 183.837	Volume: 314
Hydrophobic surface: 440.971	Hydrophilic surface: 123.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02298649
NCID-ZINC01661605