MMsINC Database Search


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MMsINC code: MMs03921081

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(NC(C)C)c1

InChI:

InChI=1/C19H20N2O/c1-13(2)20-19-12-18(14-8-10-15(22-3)11-9-14)21-17-7-5-4-6-16(17)19/h4-13H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4577 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.86986	SlogP: 4.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0312846	Sterimol/B1: 2.46755	Sterimol/B2: 2.49934	Sterimol/B3: 4.14104
Sterimol/B4: 9.76067	Sterimol/L: 15.952

Surface and Volume Properties
Accessible surface: 565.555	Positive charged surface: 356.534	Negative charged surface: 197.172	Volume: 303.375
Hydrophobic surface: 487.88	Hydrophilic surface: 77.675

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