MMsINC Database Search


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MMsINC code: MMs01254855

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N(Cc1ccccc1)C)c1cc2c(nc1C)cccc2

InChI:

InChI=1/C19H18N2O/c1-14-17(12-16-10-6-7-11-18(16)20-14)19(22)21(2)13-15-8-4-3-5-9-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.66 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.09485	SlogP: 4.08182	Reactive groups: 0

Topological Properties
Globularity: 0.0877598	Sterimol/B1: 2.26406	Sterimol/B2: 3.47982	Sterimol/B3: 4.36807
Sterimol/B4: 6.88408	Sterimol/L: 15.4605

Surface and Volume Properties
Accessible surface: 525.354	Positive charged surface: 322.516	Negative charged surface: 198.6	Volume: 296
Hydrophobic surface: 478.017	Hydrophilic surface: 47.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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.