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MMsINC code: MMs02067053

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCCNC(CC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C17H25N3O4/c21-16(19-14-5-2-1-3-6-14)13-15(17(22)23)18-7-4-8-20-9-11-24-12-10-20/h1-3,5-6,15,18H,4,7-13H2,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0681 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.62281	SlogP: 0.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0749423	Sterimol/B1: 2.46453	Sterimol/B2: 3.38008	Sterimol/B3: 4.28713
Sterimol/B4: 10.4128	Sterimol/L: 16.4404

Surface and Volume Properties
Accessible surface: 623.902	Positive charged surface: 463.02	Negative charged surface: 160.881	Volume: 327.75
Hydrophobic surface: 481.393	Hydrophilic surface: 142.509

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

MMs02067054
IFLAB-ZINC04939460