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IBS-ZINC02199091

MMsINC code: MMs01799864

Type: Ionized
Formula: C₂₄H₃₀N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C24H31N3O4/c28-22(25-13-16-5-11-19(12-6-16)24(30)31)18-9-7-17(8-10-18)14-27-15-26-21-4-2-1-3-20(21)23(27)29/h1-4,15-19H,5-14H2,(H,25,28)(H,30,31)/p-1/t16-,17-,18+,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7757 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -3.98806	SlogP: 2.2811	Reactive groups: 0

Topological Properties
Globularity: 0.0583051	Sterimol/B1: 2.86039	Sterimol/B2: 4.26987	Sterimol/B3: 4.80571
Sterimol/B4: 8.22891	Sterimol/L: 18.9515

Surface and Volume Properties
Accessible surface: 696.939	Positive charged surface: 471.692	Negative charged surface: 225.247	Volume: 414
Hydrophobic surface: 525.25	Hydrophilic surface: 171.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01799863
IBS-ZINC02199091