MMsINC Database Search


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MMsINC code: MMs03018845

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(C(CN(C)C)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-21(2)13-17(14-8-4-3-5-9-14)19(22)16-12-20-18-11-7-6-10-15(16)18/h3-12,17,20H,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5476 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.58151	SlogP: 3.696	Reactive groups: 0

Topological Properties
Globularity: 0.242981	Sterimol/B1: 2.64529	Sterimol/B2: 3.22532	Sterimol/B3: 5.61413
Sterimol/B4: 9.11201	Sterimol/L: 13.2121

Surface and Volume Properties
Accessible surface: 548.637	Positive charged surface: 359.243	Negative charged surface: 183.527	Volume: 303
Hydrophobic surface: 495.834	Hydrophilic surface: 52.803

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.