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MMsINC code: MMs02314082

Type: Ionized
Formula: C₂₀H₃₀N₃O₄+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C[NH2+]Cc1[nH]c(C)c(C(OCC)=O)c1C)CC

InChI:

InChI=1/C20H29N3O4/c1-7-26-19(24)17-11(3)15(22-13(17)5)9-21-10-16-12(4)18(14(6)23-16)20(25)27-8-2/h21-23H,7-10H2,1-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7341 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -2.42677	SlogP: 2.72628	Reactive groups: 0

Topological Properties
Globularity: 0.131157	Sterimol/B1: 2.3309	Sterimol/B2: 4.27598	Sterimol/B3: 5.08419
Sterimol/B4: 8.82872	Sterimol/L: 17.7992

Surface and Volume Properties
Accessible surface: 715.464	Positive charged surface: 518.746	Negative charged surface: 196.718	Volume: 384.25
Hydrophobic surface: 532.086	Hydrophilic surface: 183.378

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

MMs02314081
NCID-ZINC01679493