MMsINC Database Search


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MMsINC code: MMs01016635

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H20N2O/c1-13-14(2)21-18-9-8-16(12-17(13)18)19(22)20-11-10-15-6-4-3-5-7-15/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8716 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.12414	SlogP: 3.75721	Reactive groups: 0

Topological Properties
Globularity: 0.0287099	Sterimol/B1: 2.04949	Sterimol/B2: 3.61461	Sterimol/B3: 3.62225
Sterimol/B4: 6.81593	Sterimol/L: 19.3014

Surface and Volume Properties
Accessible surface: 580.678	Positive charged surface: 346.689	Negative charged surface: 228.183	Volume: 303.375
Hydrophobic surface: 507.848	Hydrophilic surface: 72.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.