MMsINC Database Search


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MMsINC code: MMs01732227

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O(C)c1ccc(NC(c2ccccc2)c2ccncc2)cc1

InChI:

InChI=1/C19H18N2O/c1-22-18-9-7-17(8-10-18)21-19(15-5-3-2-4-6-15)16-11-13-20-14-12-16/h2-14,19,21H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6611 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -3.50938	SlogP: 4.3872	Reactive groups: 0

Topological Properties
Globularity: 0.174246	Sterimol/B1: 3.31733	Sterimol/B2: 3.63355	Sterimol/B3: 5.3261
Sterimol/B4: 6.20186	Sterimol/L: 15.8689

Surface and Volume Properties
Accessible surface: 545.451	Positive charged surface: 368.798	Negative charged surface: 176.654	Volume: 299
Hydrophobic surface: 512.12	Hydrophilic surface: 33.331

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.