MMsINC Database Search


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MMsINC code: MMs03656535

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

Oc1c(cc(cc1C)\C=N\c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H17NO/c1-13-10-15(11-14(2)19(13)21)12-20-18-9-5-7-16-6-3-4-8-17(16)18/h3-12,21H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3717 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.14649	SlogP: 4.91284	Reactive groups: 0

Topological Properties
Globularity: 0.0538999	Sterimol/B1: 2.29141	Sterimol/B2: 3.06274	Sterimol/B3: 4.48409
Sterimol/B4: 6.51939	Sterimol/L: 15.3446

Surface and Volume Properties
Accessible surface: 537.364	Positive charged surface: 315.724	Negative charged surface: 210.813	Volume: 285
Hydrophobic surface: 489.088	Hydrophilic surface: 48.276

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.