MMsINC Database Search


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

MMsINC code: MMs00220726

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc(nc2c1cc(cc2C)C)C

InChI:

InChI=1/C20H20N2O/c1-12-9-14(3)19-16(10-12)17(11-15(4)21-19)20(23)22-18-8-6-5-7-13(18)2/h5-11H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0362 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.05166	SlogP: 4.72078	Reactive groups: 0

Topological Properties
Globularity: 0.0297974	Sterimol/B1: 2.2479	Sterimol/B2: 3.92413	Sterimol/B3: 4.23449
Sterimol/B4: 7.45309	Sterimol/L: 15.7026

Surface and Volume Properties
Accessible surface: 572.712	Positive charged surface: 350.382	Negative charged surface: 217.47	Volume: 312.75
Hydrophobic surface: 542.589	Hydrophilic surface: 30.123

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.