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IFLAB-ZINC04170215

MMsINC code: MMs02025020

Type: Ionized
Formula: C₂₄H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)\C=C\c2ccccc2)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C24H25N3O4/c28-20(9-8-18-5-2-1-3-6-18)21-22(19-7-4-10-25-17-19)27(24(30)23(21)29)12-11-26-13-15-31-16-14-26/h1-10,17,21-22H,11-16H2/p+1/b9-8+/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.718 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.489 g/mol	logS: -3.1736	SlogP: 0.4433	Reactive groups: 1

Topological Properties
Globularity: 0.0435539	Sterimol/B1: 3.99099	Sterimol/B2: 3.99619	Sterimol/B3: 4.43643
Sterimol/B4: 7.35619	Sterimol/L: 20.9697

Surface and Volume Properties
Accessible surface: 716.429	Positive charged surface: 467.705	Negative charged surface: 248.723	Volume: 411.625
Hydrophobic surface: 566.023	Hydrophilic surface: 150.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02025017
IFLAB-ZINC04170215