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MMsINC code: MMs01825513

Type: Ionized
Formula: C₂₀H₂₂N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)C(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H21N3O3/c1-14(19(24)16-13-21-17-6-3-2-5-15(16)17)22-8-10-23(11-9-22)20(25)18-7-4-12-26-18/h2-7,12-14,21H,8-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2447 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -3.91529	SlogP: 1.373	Reactive groups: 0

Topological Properties
Globularity: 0.0356961	Sterimol/B1: 2.20761	Sterimol/B2: 2.98776	Sterimol/B3: 5.06838
Sterimol/B4: 5.62259	Sterimol/L: 19.7523

Surface and Volume Properties
Accessible surface: 608.022	Positive charged surface: 375.164	Negative charged surface: 227.152	Volume: 345.25
Hydrophobic surface: 477.439	Hydrophilic surface: 130.583

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

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:

MMs01825512
IBS-ZINC02293076