MMsINC Database Search


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

MMsINC code: MMs01532385

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=C\C(=O)c1n2c(nc1C)C(=CC=C2)C

InChI:

InChI=1/C20H20N2O2/c1-4-24-17-10-7-16(8-11-17)9-12-18(23)19-15(3)21-20-14(2)6-5-13-22(19)20/h5-13H,4H2,1-3H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4166 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.0552	SlogP: 4.37392	Reactive groups: 1

Topological Properties
Globularity: 0.088816	Sterimol/B1: 2.42723	Sterimol/B2: 3.76721	Sterimol/B3: 5.29856
Sterimol/B4: 6.2699	Sterimol/L: 18.5308

Surface and Volume Properties
Accessible surface: 621.552	Positive charged surface: 367.141	Negative charged surface: 254.41	Volume: 327
Hydrophobic surface: 549.773	Hydrophilic surface: 71.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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.