MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00790725

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(\C=C\c1c2c(n(c1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO/c1-14-7-9-15(10-8-14)19(21)12-11-16-13-20(2)18-6-4-3-5-17(16)18/h3-13H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1453 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.62134	SlogP: 4.74202	Reactive groups: 1

Topological Properties
Globularity: 0.00419344	Sterimol/B1: 2.10893	Sterimol/B2: 2.51272	Sterimol/B3: 4.14445
Sterimol/B4: 5.33706	Sterimol/L: 17.7443

Surface and Volume Properties
Accessible surface: 548.89	Positive charged surface: 298.49	Negative charged surface: 244.533	Volume: 287.75
Hydrophobic surface: 498.034	Hydrophilic surface: 50.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.