MMsINC Database Search


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MMsINC code: MMs01369083

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccc(N2CCN(CC2)C(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C19H20N2O2/c22-18-9-7-17(8-10-18)20-12-14-21(15-13-20)19(23)11-6-16-4-2-1-3-5-16/h1-11,22H,12-15H2/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.392 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.43948	SlogP: 2.7542	Reactive groups: 0

Topological Properties
Globularity: 0.037244	Sterimol/B1: 2.82109	Sterimol/B2: 2.92666	Sterimol/B3: 4.0379
Sterimol/B4: 6.35665	Sterimol/L: 18.6808

Surface and Volume Properties
Accessible surface: 585.838	Positive charged surface: 359.174	Negative charged surface: 226.664	Volume: 308.125
Hydrophobic surface: 484.446	Hydrophilic surface: 101.392

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.