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MMsINC code: MMs02999955

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C17H25N3O4/c21-16(18-6-7-20-8-10-24-11-9-20)12-15(17(22)23)19-13-14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,18,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6829 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.36508	SlogP: 0.3343	Reactive groups: 0

Topological Properties
Globularity: 0.034021	Sterimol/B1: 2.43387	Sterimol/B2: 2.45367	Sterimol/B3: 3.8346
Sterimol/B4: 10.0304	Sterimol/L: 17.6209

Surface and Volume Properties
Accessible surface: 630.027	Positive charged surface: 463.141	Negative charged surface: 166.886	Volume: 326.75
Hydrophobic surface: 481.175	Hydrophilic surface: 148.852

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

MMs02999956
PUBCHEM-ZINC03136120