MMsINC Database Search


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MMsINC code: MMs00907260

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O1CCN(CC1)C(=O)c1cc(NC(=O)C(=O)c2ccccc2NC(=O)C)ccc1

InChI:

InChI=1/C21H21N3O5/c1-14(25)22-18-8-3-2-7-17(18)19(26)20(27)23-16-6-4-5-15(13-16)21(28)24-9-11-29-12-10-24/h2-8,13H,9-12H2,1H3,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.141 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.22729	SlogP: 1.9388	Reactive groups: 0

Topological Properties
Globularity: 0.0342943	Sterimol/B1: 3.81962	Sterimol/B2: 4.15549	Sterimol/B3: 4.22288
Sterimol/B4: 7.19786	Sterimol/L: 18.3619

Surface and Volume Properties
Accessible surface: 659.388	Positive charged surface: 429.796	Negative charged surface: 229.592	Volume: 361
Hydrophobic surface: 505.552	Hydrophilic surface: 153.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.