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MMsINC code: MMs03405971

Type: Ionized
Formula: C₁₇H₂₂N₃O₃-

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])CCCC

InChI:

InChI=1/C17H23N3O3/c1-5-6-7-11-8-12(15(21)22)13(18-9-11)14-19-16(23)17(4,20-14)10(2)3/h8-10H,5-7H2,1-4H3,(H,21,22)(H,19,20,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1133 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.05065	SlogP: 1.07877	Reactive groups: 0

Topological Properties
Globularity: 0.0533777	Sterimol/B1: 2.68527	Sterimol/B2: 4.49582	Sterimol/B3: 4.53316
Sterimol/B4: 5.14013	Sterimol/L: 18.0367

Surface and Volume Properties
Accessible surface: 574.463	Positive charged surface: 367.025	Negative charged surface: 207.438	Volume: 311.25
Hydrophobic surface: 360.895	Hydrophilic surface: 213.568

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

search links for this molecule:

Parent related molecule:

MMs03405970
PUBCHEM-ZINC05831869