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MMsINC code: MMs03779701

Type: Ionized
Formula: C₁₄H₂₂N₃O₅+

SMILES:

O1C(CO)C([NH+]2CCOCC2)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H21N3O5/c1-9-7-17(14(20)15-13(9)19)12-6-10(11(8-18)22-12)16-2-4-21-5-3-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/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)=43.9001 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -0.66043	SlogP: -2.167	Reactive groups: 0

Topological Properties
Globularity: 0.133104	Sterimol/B1: 2.5576	Sterimol/B2: 3.66948	Sterimol/B3: 5.26088
Sterimol/B4: 6.49767	Sterimol/L: 14.8518

Surface and Volume Properties
Accessible surface: 526.043	Positive charged surface: 389.134	Negative charged surface: 136.909	Volume: 285.75
Hydrophobic surface: 343.62	Hydrophilic surface: 182.423

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03779700
PUBCHEM-ZINC06521306