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MMsINC code: MMs00944267

Type: Ionized
Formula: C₂₀H₃₀N₃O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C20H29N3O4/c24-19(21-9-5-10-22-12-14-26-15-13-22)18-8-4-11-23(18)20(25)27-16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5555 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -2.59354	SlogP: 0.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0374128	Sterimol/B1: 2.66038	Sterimol/B2: 3.35502	Sterimol/B3: 3.68741
Sterimol/B4: 8.06413	Sterimol/L: 20.7604

Surface and Volume Properties
Accessible surface: 703.257	Positive charged surface: 546.804	Negative charged surface: 156.453	Volume: 376.5
Hydrophobic surface: 603.634	Hydrophilic surface: 99.623

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

MMs00944266
CHEMDIV-ZINC04716362