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MMsINC code: MMs02464247

Type: Neutral
Formula: C₁₄H₂₃N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CN(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)/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9189 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -0.83786	SlogP: -0.7679	Reactive groups: 0

Topological Properties
Globularity: 0.133868	Sterimol/B1: 2.51016	Sterimol/B2: 3.29976	Sterimol/B3: 5.20143
Sterimol/B4: 6.23788	Sterimol/L: 14.3174

Surface and Volume Properties
Accessible surface: 554.361	Positive charged surface: 407.508	Negative charged surface: 146.853	Volume: 291.25
Hydrophobic surface: 307.248	Hydrophilic surface: 247.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02464248
NCID-ZINC05462481