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MMsINC code: MMs01949142

Type: Ionized
Formula: C₂₀H₂₇N₄O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1

InChI:

InChI=1/C20H26N4O4/c1-26-15-10-13(11-16(27-2)17(15)28-3)19(25)24-8-5-20(6-9-24)18-14(4-7-23-20)21-12-22-18/h10-12,23H,4-9H2,1-3H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0135 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -2.73292	SlogP: 0.99797	Reactive groups: 0

Topological Properties
Globularity: 0.0877561	Sterimol/B1: 2.20595	Sterimol/B2: 2.997	Sterimol/B3: 5.11645
Sterimol/B4: 9.51793	Sterimol/L: 17.2276

Surface and Volume Properties
Accessible surface: 650.959	Positive charged surface: 566.983	Negative charged surface: 83.9757	Volume: 373.25
Hydrophobic surface: 530.867	Hydrophilic surface: 120.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs01949141
IBS-ZINC05452382