MMsINC Database Search


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MMsINC code: MMs02166804

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(c1ncccc1C(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C24H23N3O3/c28-22(18-8-3-1-4-9-18)26-19-13-16-27(17-14-19)24(29)21-12-7-15-25-23(21)30-20-10-5-2-6-11-20/h1-12,15,19H,13-14,16-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6384 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -4.7537	SlogP: 3.9085	Reactive groups: 0

Topological Properties
Globularity: 0.100448	Sterimol/B1: 3.54776	Sterimol/B2: 3.84474	Sterimol/B3: 5.14387
Sterimol/B4: 7.48688	Sterimol/L: 18.5458

Surface and Volume Properties
Accessible surface: 696.395	Positive charged surface: 433.905	Negative charged surface: 262.49	Volume: 389
Hydrophobic surface: 625.948	Hydrophilic surface: 70.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.