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MMsINC code: MMs03339247

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1[nH]cc(c1)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C20H25N3O4/c1-26-17-5-2-4-15(12-17)19(24)16-13-18(22-14-16)20(25)21-6-3-7-23-8-10-27-11-9-23/h2,4-5,12-14,22H,3,6-11H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0414 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -2.61709	SlogP: 0.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0337559	Sterimol/B1: 3.6077	Sterimol/B2: 4.49068	Sterimol/B3: 4.62808
Sterimol/B4: 4.63488	Sterimol/L: 23.2423

Surface and Volume Properties
Accessible surface: 687.75	Positive charged surface: 508.995	Negative charged surface: 178.756	Volume: 368.75
Hydrophobic surface: 511.102	Hydrophilic surface: 176.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03339246
PUBCHEM-ZINC05661997