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MMsINC code: MMs03030454

Type: Ionized
Formula: C₁₉H₂₃N₂O₃+

SMILES:

Oc1cc(ccc1O)C(O)C[NH2+]C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H22N2O3/c1-12(8-14-10-21-16-5-3-2-4-15(14)16)20-11-19(24)13-6-7-17(22)18(23)9-13/h2-7,9-10,12,19-24H,8,11H2,1H3/p+1/t12-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8076 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -2.62103	SlogP: 1.90257	Reactive groups: 0

Topological Properties
Globularity: 0.166087	Sterimol/B1: 2.142	Sterimol/B2: 4.47348	Sterimol/B3: 4.51732
Sterimol/B4: 9.5444	Sterimol/L: 14.058

Surface and Volume Properties
Accessible surface: 590.127	Positive charged surface: 397.499	Negative charged surface: 189.761	Volume: 328
Hydrophobic surface: 409.43	Hydrophilic surface: 180.697

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03030453
PUBCHEM-ZINC03638475