MMsINC Database Search


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MMsINC code: MMs01016310

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C(C)c1nc2c(n1CC=C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H20N2O/c1-4-12-21-18-11-6-5-10-17(18)20-19(21)15(3)22-16-9-7-8-14(2)13-16/h4-11,13,15H,1,12H2,2-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0936 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.64605	SlogP: 5.03262	Reactive groups: 0

Topological Properties
Globularity: 0.0768868	Sterimol/B1: 3.01691	Sterimol/B2: 4.31542	Sterimol/B3: 4.33746
Sterimol/B4: 6.47337	Sterimol/L: 15.5593

Surface and Volume Properties
Accessible surface: 572.68	Positive charged surface: 326.721	Negative charged surface: 245.958	Volume: 306
Hydrophobic surface: 472.78	Hydrophilic surface: 99.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.