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MMsINC code: MMs01052536

Type: Ionized
Formula: C₂₀H₃₂N₃O₄+

SMILES:

O(C)c1c(OC)cc(NC(=O)N2CCC(CC2)C[NH+]2CCCC2)cc1OC

InChI:

InChI=1/C20H31N3O4/c1-25-17-12-16(13-18(26-2)19(17)27-3)21-20(24)23-10-6-15(7-11-23)14-22-8-4-5-9-22/h12-13,15H,4-11,14H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7671 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -2.52793	SlogP: 1.635	Reactive groups: 0

Topological Properties
Globularity: 0.0512968	Sterimol/B1: 2.29898	Sterimol/B2: 4.15606	Sterimol/B3: 4.34522
Sterimol/B4: 9.35272	Sterimol/L: 20.1021

Surface and Volume Properties
Accessible surface: 695.983	Positive charged surface: 606.799	Negative charged surface: 89.1835	Volume: 384.25
Hydrophobic surface: 618.874	Hydrophilic surface: 77.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01052535
CHEMDIV-ZINC06877289