MMsINC Database Search


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MMsINC code: MMs02239878

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(COC)C(Cc2ccccc2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-25-14-22-18(13-16-10-6-3-7-11-16)19(23)21-17(20(22)24)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,21,23)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.135 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.48541	SlogP: 1.77124	Reactive groups: 0

Topological Properties
Globularity: 0.124411	Sterimol/B1: 2.51242	Sterimol/B2: 3.58705	Sterimol/B3: 5.0661
Sterimol/B4: 6.9027	Sterimol/L: 16.9621

Surface and Volume Properties
Accessible surface: 579.847	Positive charged surface: 351.216	Negative charged surface: 228.632	Volume: 331.5
Hydrophobic surface: 493.536	Hydrophilic surface: 86.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.