MMsINC Database Search


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

MMsINC code: MMs02990171

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

Oc1cc(C)c(NC(=O)\C=C\c2ccccc2)cc1C(C)C

InChI:

InChI=1/C19H21NO2/c1-13(2)16-12-17(14(3)11-18(16)21)20-19(22)10-9-15-7-5-4-6-8-15/h4-13,21H,1-3H3,(H,20,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.211 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.85012	SlogP: 4.47592	Reactive groups: 0

Topological Properties
Globularity: 0.0368302	Sterimol/B1: 2.11404	Sterimol/B2: 3.16956	Sterimol/B3: 4.0459
Sterimol/B4: 8.6453	Sterimol/L: 17.082

Surface and Volume Properties
Accessible surface: 577.082	Positive charged surface: 345.754	Negative charged surface: 231.328	Volume: 308
Hydrophobic surface: 463.637	Hydrophilic surface: 113.445

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.