MMsINC Database Search


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MMsINC code: MMs00852793

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCc1ccc(cc1)C)Cc1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7848 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.01821	SlogP: 3.97119	Reactive groups: 0

Topological Properties
Globularity: 0.0286856	Sterimol/B1: 2.74417	Sterimol/B2: 3.76296	Sterimol/B3: 4.83155
Sterimol/B4: 5.19727	Sterimol/L: 17.7931

Surface and Volume Properties
Accessible surface: 590.709	Positive charged surface: 380.159	Negative charged surface: 206.971	Volume: 306.375
Hydrophobic surface: 531.424	Hydrophilic surface: 59.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.