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MMsINC code: MMs02086958

Type: Neutral
Formula: C₁₆H₂₅N₃O₄

SMILES:

Oc1ccc(NC(=O)CC(NCCCCCCN)C(O)=O)cc1

InChI:

InChI=1/C16H25N3O4/c17-9-3-1-2-4-10-18-14(16(22)23)11-15(21)19-12-5-7-13(20)8-6-12/h5-8,14,18,20H,1-4,9-11,17H2,(H,19,21)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2486 kcal/mol

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -1.36816	SlogP: 1.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0259427	Sterimol/B1: 2.63072	Sterimol/B2: 3.09146	Sterimol/B3: 4.68604
Sterimol/B4: 8.9941	Sterimol/L: 18.321

Surface and Volume Properties
Accessible surface: 630.389	Positive charged surface: 458.494	Negative charged surface: 171.894	Volume: 317.125
Hydrophobic surface: 381.926	Hydrophilic surface: 248.463

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02086959
IFLAB-ZINC05257868