MMsINC Database Search


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MMsINC code: MMs01459893

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1N(CC(=O)NCCOC)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21N3O4/c1-27-13-12-21-17(24)14-23-18(25)20(22-19(23)26,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8713 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.8855	SlogP: 1.5561	Reactive groups: 0

Topological Properties
Globularity: 0.112273	Sterimol/B1: 3.0722	Sterimol/B2: 4.05985	Sterimol/B3: 6.01101
Sterimol/B4: 7.23389	Sterimol/L: 17.2407

Surface and Volume Properties
Accessible surface: 639.806	Positive charged surface: 416.917	Negative charged surface: 222.889	Volume: 345.625
Hydrophobic surface: 519.525	Hydrophilic surface: 120.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.