MMsINC Database Search


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

MMsINC code: MMs01178179

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N(Cc1ccccc1)C(C)C)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C20H22N2O/c1-15(2)22(14-16-9-5-4-6-10-16)20(23)19-13-17-11-7-8-12-18(17)21(19)3/h4-13,15H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.127 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.18417	SlogP: 4.8547	Reactive groups: 0

Topological Properties
Globularity: 0.149949	Sterimol/B1: 2.2415	Sterimol/B2: 2.4453	Sterimol/B3: 5.69685
Sterimol/B4: 7.03784	Sterimol/L: 14.7746

Surface and Volume Properties
Accessible surface: 541.313	Positive charged surface: 338.827	Negative charged surface: 197.362	Volume: 313.875
Hydrophobic surface: 480.791	Hydrophilic surface: 60.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.