MMsINC Database Search


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MMsINC code: MMs00100773

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(CC)c1ccccc1Nc1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C19H20N2O/c1-4-22-17-11-6-5-10-16(17)20-18-12-14(3)15-9-7-8-13(2)19(15)21-18/h5-12H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7021 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.91698	SlogP: 4.99394	Reactive groups: 0

Topological Properties
Globularity: 0.0371554	Sterimol/B1: 2.33874	Sterimol/B2: 3.56804	Sterimol/B3: 3.78836
Sterimol/B4: 7.24003	Sterimol/L: 15.7707

Surface and Volume Properties
Accessible surface: 554.126	Positive charged surface: 353.952	Negative charged surface: 194.882	Volume: 301.875
Hydrophobic surface: 494.935	Hydrophilic surface: 59.191

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.