MMsINC Database Search


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MMsINC code: MMs00931514

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC(OCC)=O)c1ccc(cc1)C1N(N=C(C1)C)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-3-24-20(23)14-25-18-11-9-16(10-12-18)19-13-15(2)21-22(19)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9755 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.20517	SlogP: 4.0513	Reactive groups: 1

Topological Properties
Globularity: 0.111005	Sterimol/B1: 2.76387	Sterimol/B2: 5.66822	Sterimol/B3: 6.31909
Sterimol/B4: 6.5472	Sterimol/L: 17.7361

Surface and Volume Properties
Accessible surface: 641.346	Positive charged surface: 421.286	Negative charged surface: 220.061	Volume: 338.125
Hydrophobic surface: 553.528	Hydrophilic surface: 87.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.