MMsINC Database Search


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

MMsINC code: MMs00322031

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C1N(c2c(cc(cc2C)C(C)(C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21NO2/c1-12-10-14(20(3,4)5)11-13(2)17(12)21-18(22)15-8-6-7-9-16(15)19(21)23/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.728 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -6.09911	SlogP: 4.40154	Reactive groups: 0

Topological Properties
Globularity: 0.0890776	Sterimol/B1: 2.24357	Sterimol/B2: 3.98672	Sterimol/B3: 4.00821
Sterimol/B4: 7.25983	Sterimol/L: 15.768

Surface and Volume Properties
Accessible surface: 552.744	Positive charged surface: 312.304	Negative charged surface: 240.44	Volume: 313.875
Hydrophobic surface: 443.187	Hydrophilic surface: 109.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.