MMsINC Database Search


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

MMsINC code: MMs02248571

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N(C)(C)c1ccc(cc1)C(=CCC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H26N2/c1-6-7-20(16-8-12-18(13-9-16)21(2)3)17-10-14-19(15-11-17)22(4)5/h7-15H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.33 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -4.9595	SlogP: 4.47759	Reactive groups: 0

Topological Properties
Globularity: 0.10514	Sterimol/B1: 2.22804	Sterimol/B2: 3.17582	Sterimol/B3: 4.12461
Sterimol/B4: 9.56691	Sterimol/L: 16.6442

Surface and Volume Properties
Accessible surface: 601.179	Positive charged surface: 479.598	Negative charged surface: 121.581	Volume: 332
Hydrophobic surface: 571.968	Hydrophilic surface: 29.211

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