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MMsINC code: MMs02035910

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C)c1ccc(NC(=O)CC(N2CCN(CC2)C)C(O)=O)cc1

InChI:

InChI=1/C16H23N3O4/c1-18-7-9-19(10-8-18)14(16(21)22)11-15(20)17-12-3-5-13(23-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.953 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.45973	SlogP: 0.7244	Reactive groups: 0

Topological Properties
Globularity: 0.0615011	Sterimol/B1: 2.09818	Sterimol/B2: 3.20048	Sterimol/B3: 4.3765
Sterimol/B4: 8.99664	Sterimol/L: 16.0475

Surface and Volume Properties
Accessible surface: 568.349	Positive charged surface: 445.261	Negative charged surface: 123.088	Volume: 305.25
Hydrophobic surface: 442.559	Hydrophilic surface: 125.79

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02035911
IFLAB-ZINC04280022