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MMsINC code: MMs00077463

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2C[NH+]1CCN(CC1)C

InChI:

InChI=1/C19H20N2O3/c1-20-8-10-21(11-9-20)12-16-17(22)7-6-14-13-4-2-3-5-15(13)19(23)24-18(14)16/h2-7,22H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3825 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -4.2234	SlogP: 1.1885	Reactive groups: 0

Topological Properties
Globularity: 0.0611447	Sterimol/B1: 2.88664	Sterimol/B2: 4.8608	Sterimol/B3: 5.0259
Sterimol/B4: 5.12056	Sterimol/L: 17.4748

Surface and Volume Properties
Accessible surface: 564.927	Positive charged surface: 405.698	Negative charged surface: 148.435	Volume: 315.5
Hydrophobic surface: 462.775	Hydrophilic surface: 102.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00077462
ASINEX-ZINC00116765