MMsINC Database Search


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

MMsINC code: MMs01927395

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)C)c1ccccc1C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-14(2)21(25)23(19-11-7-4-8-15(19)3)13-17-12-16-9-5-6-10-18(16)22-20(17)24/h4-12,14H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7476 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.68659	SlogP: 4.01972	Reactive groups: 0

Topological Properties
Globularity: 0.175057	Sterimol/B1: 2.35319	Sterimol/B2: 4.49213	Sterimol/B3: 5.92242
Sterimol/B4: 6.27405	Sterimol/L: 14.6696

Surface and Volume Properties
Accessible surface: 570.498	Positive charged surface: 350.938	Negative charged surface: 219.561	Volume: 337.875
Hydrophobic surface: 466.805	Hydrophilic surface: 103.693

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.