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PUBCHEM-ZINC02172680

MMsINC code: MMs02880742

Type: Ionized
Formula: C₂₀H₂₂N₃O₄-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])CNC(=O)CNCc1ccccc1

InChI:

InChI=1/C20H23N3O4/c24-18(13-21-12-16-9-5-2-6-10-16)22-14-19(25)23-17(20(26)27)11-15-7-3-1-4-8-15/h1-10,17,21H,11-14H2,(H,22,24)(H,23,25)(H,26,27)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.049 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -3.55618	SlogP: -0.36383	Reactive groups: 0

Topological Properties
Globularity: 0.05155	Sterimol/B1: 2.55693	Sterimol/B2: 3.4602	Sterimol/B3: 4.57301
Sterimol/B4: 8.91793	Sterimol/L: 18.738

Surface and Volume Properties
Accessible surface: 684.304	Positive charged surface: 402.651	Negative charged surface: 281.653	Volume: 360
Hydrophobic surface: 491.21	Hydrophilic surface: 193.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02880741
PUBCHEM-ZINC02172680