MMsINC Database Search


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MMsINC code: MMs01838017

Type: Neutral
Formula: C₂₂H₂₁N₃O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1N(O)C1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H21N3O5/c26-19-11-17(21(28)23(19)13-15-7-3-1-4-8-15)25(30)18-12-20(27)24(22(18)29)14-16-9-5-2-6-10-16/h1-10,17-18,30H,11-14H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5208 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -3.66597	SlogP: 1.8658	Reactive groups: 0

Topological Properties
Globularity: 0.0809514	Sterimol/B1: 3.16606	Sterimol/B2: 3.44918	Sterimol/B3: 4.63527
Sterimol/B4: 7.65615	Sterimol/L: 16.5603

Surface and Volume Properties
Accessible surface: 650.861	Positive charged surface: 372.823	Negative charged surface: 278.037	Volume: 373.125
Hydrophobic surface: 480.197	Hydrophilic surface: 170.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.