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MMsINC code: MMs02464246

Type: Ionized
Formula: C₁₄H₂₄N₃O₅+

SMILES:

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

InChI:

InChI=1/C14H23N3O5/c1-3-16(4-2)6-9-7-17(14(21)15-13(9)20)12-5-10(19)11(8-18)22-12/h7,10-12,18-19H,3-6,8H2,1-2H3,(H,15,20,21)/p+1/t10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0334862 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -0.81347	SlogP: -2.185	Reactive groups: 0

Topological Properties
Globularity: 0.158939	Sterimol/B1: 2.23885	Sterimol/B2: 4.79231	Sterimol/B3: 5.76859
Sterimol/B4: 5.96506	Sterimol/L: 13.1305

Surface and Volume Properties
Accessible surface: 520.987	Positive charged surface: 371.954	Negative charged surface: 149.034	Volume: 297.75
Hydrophobic surface: 277.298	Hydrophilic surface: 243.689

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:

MMs02464245
NCID-ZINC05462478