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MMsINC code: MMs02067059

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O1CCN(CC1)CCCNC(CC(=O)Nc1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C18H27N3O4/c1-14-3-5-15(6-4-14)20-17(22)13-16(18(23)24)19-7-2-8-21-9-11-25-12-10-21/h3-6,16,19H,2,7-13H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1318 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -2.09673	SlogP: 1.08872	Reactive groups: 0

Topological Properties
Globularity: 0.0350831	Sterimol/B1: 2.10386	Sterimol/B2: 2.80062	Sterimol/B3: 3.83844
Sterimol/B4: 11.5893	Sterimol/L: 17.5742

Surface and Volume Properties
Accessible surface: 656.965	Positive charged surface: 489.067	Negative charged surface: 167.899	Volume: 343.5
Hydrophobic surface: 507.309	Hydrophilic surface: 149.656

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02067060
IFLAB-ZINC04939468