MMsINC Database Search


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MMsINC code: MMs01437217

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1cc(ccc1)CC)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-3-15-8-7-11-17(12-15)21-19(23)13-18(20-14(2)22)16-9-5-4-6-10-16/h4-12,18H,3,13H2,1-2H3,(H,20,22)(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4452 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.40586	SlogP: 3.55047	Reactive groups: 0

Topological Properties
Globularity: 0.100617	Sterimol/B1: 2.25189	Sterimol/B2: 3.92122	Sterimol/B3: 5.80526
Sterimol/B4: 6.22872	Sterimol/L: 17.1639

Surface and Volume Properties
Accessible surface: 605.998	Positive charged surface: 375.478	Negative charged surface: 230.52	Volume: 319.875
Hydrophobic surface: 514.098	Hydrophilic surface: 91.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.