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MMsINC code: MMs00561188

Type: Ionized
Formula: C₂₀H₂₈N₃O₄+

SMILES:

O(C)c1ccc(cc1)CC1(C[NH+]2CCCCC2)C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C20H27N3O4/c1-21-17(24)20(18(25)22(2)19(21)26,14-23-11-5-4-6-12-23)13-15-7-9-16(27-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.09671 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -2.45425	SlogP: 0.34327	Reactive groups: 0

Topological Properties
Globularity: 0.150547	Sterimol/B1: 2.40172	Sterimol/B2: 2.49408	Sterimol/B3: 6.69716
Sterimol/B4: 6.7278	Sterimol/L: 17.3199

Surface and Volume Properties
Accessible surface: 595.162	Positive charged surface: 476.522	Negative charged surface: 118.64	Volume: 368.75
Hydrophobic surface: 519.666	Hydrophilic surface: 75.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00561187
CHEMBLOCK-ZINC04602424