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MMsINC code: MMs02462639

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)=-4.39426 kcal/mol

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

Topological Properties
Globularity: 0.0956091	Sterimol/B1: 2.98141	Sterimol/B2: 4.63325	Sterimol/B3: 4.93731
Sterimol/B4: 5.12497	Sterimol/L: 14.9621

Surface and Volume Properties
Accessible surface: 540.392	Positive charged surface: 413.427	Negative charged surface: 126.965	Volume: 285.625
Hydrophobic surface: 328.121	Hydrophilic surface: 212.271

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

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Parent related molecule:

MMs02462638
NCID-ZINC05438942