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MMsINC code: MMs02462637

Type: Ionized
Formula: C₁₄H₂₂N₃O₅+

SMILES:

O1C(CO)C(O)CC1N1C=C(C[NH+]2CCCC2)C(=O)NC1=O

InChI:

InChI=1/C14H21N3O5/c18-8-11-10(19)5-12(22-11)17-7-9(13(20)15-14(17)21)6-16-3-1-2-4-16/h7,10-12,18-19H,1-6,8H2,(H,15,20,21)/p+1/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.59098 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -0.71143	SlogP: -2.431	Reactive groups: 0

Topological Properties
Globularity: 0.106481	Sterimol/B1: 3.51474	Sterimol/B2: 3.88197	Sterimol/B3: 4.88282
Sterimol/B4: 5.59976	Sterimol/L: 13.9969

Surface and Volume Properties
Accessible surface: 533.16	Positive charged surface: 412.97	Negative charged surface: 120.191	Volume: 285.875
Hydrophobic surface: 320.085	Hydrophilic surface: 213.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02462636
NCID-ZINC05438941