MMsINC Database Search


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MMsINC code: MMs02239876

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)=117.879 kcal/mol

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

Topological Properties
Globularity: 0.118144	Sterimol/B1: 2.22339	Sterimol/B2: 3.81278	Sterimol/B3: 5.18321
Sterimol/B4: 7.85894	Sterimol/L: 16.416

Surface and Volume Properties
Accessible surface: 569.582	Positive charged surface: 346.849	Negative charged surface: 222.734	Volume: 332.625
Hydrophobic surface: 481.633	Hydrophilic surface: 87.949

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.