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IBS-ZINC06658602

MMsINC code: MMs01959376

Type: Ionized
Formula: C₂₃H₂₃N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H24N4O4/c28-21(24-20(23(30)31)16-6-2-1-3-7-16)17-12-10-15(11-13-17)14-27-22(29)18-8-4-5-9-19(18)25-26-27/h1-9,15,17,20H,10-14H2,(H,24,28)(H,30,31)/p-1/t15-,17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8841 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.461 g/mol	logS: -4.74021	SlogP: 2.6504	Reactive groups: 0

Topological Properties
Globularity: 0.0894454	Sterimol/B1: 2.53631	Sterimol/B2: 3.35731	Sterimol/B3: 5.19507
Sterimol/B4: 8.88686	Sterimol/L: 18.1055

Surface and Volume Properties
Accessible surface: 697.577	Positive charged surface: 396.769	Negative charged surface: 300.808	Volume: 393.5
Hydrophobic surface: 553.387	Hydrophilic surface: 144.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01959375
IBS-ZINC06658602