MMsINC Database Search


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

MMsINC code: MMs03441497

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H20N2O2/c1-14(2)15-7-9-17(10-8-15)21(25)23-22-13-19-18-6-4-3-5-16(18)11-12-20(19)24/h3-14,24H,1-2H3,(H,23,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.126 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -6.55844	SlogP: 4.4327	Reactive groups: 0

Topological Properties
Globularity: 0.0158515	Sterimol/B1: 2.3876	Sterimol/B2: 4.25535	Sterimol/B3: 4.85997
Sterimol/B4: 5.826	Sterimol/L: 18.9724

Surface and Volume Properties
Accessible surface: 621.754	Positive charged surface: 365.228	Negative charged surface: 243.729	Volume: 336.625
Hydrophobic surface: 476.126	Hydrophilic surface: 145.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.