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MMsINC code: MMs02086952

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C14H21N3O4/c1-15-7-2-8-16-12(14(20)21)9-13(19)17-10-3-5-11(18)6-4-10/h3-6,12,15-16,18H,2,7-9H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.054 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -0.83843	SlogP: 0.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0596307	Sterimol/B1: 2.31992	Sterimol/B2: 3.49218	Sterimol/B3: 3.55823
Sterimol/B4: 9.54725	Sterimol/L: 16.1905

Surface and Volume Properties
Accessible surface: 569.713	Positive charged surface: 415.523	Negative charged surface: 154.19	Volume: 284.5
Hydrophobic surface: 364.219	Hydrophilic surface: 205.494

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

MMs02086953
IFLAB-ZINC05257864