MMsINC Database Search


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MMsINC code: MMs02670165

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C20H22N2O2/c1-2-15-8-6-7-11-18(15)21-19(23)14-22-13-17(12-20(22)24)16-9-4-3-5-10-16/h3-11,17H,2,12-14H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3848 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.06393	SlogP: 3.20357	Reactive groups: 0

Topological Properties
Globularity: 0.0492843	Sterimol/B1: 2.15873	Sterimol/B2: 2.60935	Sterimol/B3: 5.20822
Sterimol/B4: 6.88769	Sterimol/L: 16.9146

Surface and Volume Properties
Accessible surface: 598.147	Positive charged surface: 372.59	Negative charged surface: 225.557	Volume: 327
Hydrophobic surface: 508.976	Hydrophilic surface: 89.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.