MMsINC Database Search


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

MMsINC code: MMs00803276

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H20N2O2/c1-3-22-13-17(15-9-5-7-11-19(15)22)16-12-20(24)23(21(16)25)18-10-6-4-8-14(18)2/h4-11,13,16H,3,12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5751 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.27457	SlogP: 4.28312	Reactive groups: 0

Topological Properties
Globularity: 0.0816233	Sterimol/B1: 2.47357	Sterimol/B2: 2.75728	Sterimol/B3: 4.94501
Sterimol/B4: 8.13351	Sterimol/L: 15.6276

Surface and Volume Properties
Accessible surface: 585.099	Positive charged surface: 325.933	Negative charged surface: 253.485	Volume: 332
Hydrophobic surface: 496.213	Hydrophilic surface: 88.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.