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MMsINC code: MMs00452158

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O=C1N(CCC1)CCCNC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H23N3O4/c21-15-8-4-10-20(15)11-5-9-18-17(24)19-14(16(22)23)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,22,23)(H2,18,19,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8055 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -1.93042	SlogP: 0.99397	Reactive groups: 1

Topological Properties
Globularity: 0.0532414	Sterimol/B1: 2.52866	Sterimol/B2: 3.26298	Sterimol/B3: 3.7111
Sterimol/B4: 9.25718	Sterimol/L: 16.6079

Surface and Volume Properties
Accessible surface: 625.259	Positive charged surface: 415.05	Negative charged surface: 210.208	Volume: 322.625
Hydrophobic surface: 448.386	Hydrophilic surface: 176.873

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00452159
AURORAFEINCHEMIE-ZINC02239637