MMsINC Database Search


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MMsINC code: MMs00762532

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1c2nc(ccc2c(cc1C)C)\C=C\c1ccccc1N

InChI:

InChI=1/C19H18N2O/c1-12-11-13(2)19(22)18-16(12)10-9-15(21-18)8-7-14-5-3-4-6-17(14)20/h3-11,22H,20H2,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.326 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.36694	SlogP: 4.30984	Reactive groups: 0

Topological Properties
Globularity: 0.00567159	Sterimol/B1: 2.44134	Sterimol/B2: 2.50765	Sterimol/B3: 2.58239
Sterimol/B4: 7.18216	Sterimol/L: 16.3932

Surface and Volume Properties
Accessible surface: 548.838	Positive charged surface: 324.083	Negative charged surface: 219.444	Volume: 294.75
Hydrophobic surface: 444.163	Hydrophilic surface: 104.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.