MMsINC Database Search


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MMsINC code: MMs03474650

Type: Ionized
Formula: C₂₀H₂₄N₃O₄+

SMILES:

o1cccc1C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,17,25H,3-4,11-12H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5584 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -2.88395	SlogP: 1.2731	Reactive groups: 1

Topological Properties
Globularity: 0.185475	Sterimol/B1: 2.60101	Sterimol/B2: 4.76128	Sterimol/B3: 6.13097
Sterimol/B4: 7.58476	Sterimol/L: 16.2518

Surface and Volume Properties
Accessible surface: 635.902	Positive charged surface: 431.577	Negative charged surface: 204.325	Volume: 365.25
Hydrophobic surface: 455.617	Hydrophilic surface: 180.285

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

search links for this molecule:

Parent related molecule:

MMs03474646
PUBCHEM-ZINC05979261