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MMsINC code: MMs01274646

Type: Ionized
Formula: C₁₅H₂₁N₄O₄-

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)CCC(=O)[O-])CCC

InChI:

InChI=1/C15H22N4O4/c1-3-5-9-18-10(6-7-11(20)21)16-13-12(18)14(22)17-15(23)19(13)8-4-2/h3-9H2,1-2H3,(H,20,21)(H,17,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-44.4567 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -2.37256	SlogP: 0.71187	Reactive groups: 0

Topological Properties
Globularity: 0.0627829	Sterimol/B1: 2.34442	Sterimol/B2: 3.97451	Sterimol/B3: 4.27822
Sterimol/B4: 8.61641	Sterimol/L: 15.895

Surface and Volume Properties
Accessible surface: 577.009	Positive charged surface: 378.092	Negative charged surface: 198.916	Volume: 303.75
Hydrophobic surface: 310.39	Hydrophilic surface: 266.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01274645
ENAMINE-ZINC02649892