MMsINC Database Search


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

MMsINC code: MMs02458376

Type: Tautomer
Formula: C₁₉H₃₁N₃

SMILES:

N(=C(\Nc1ccccc1C)/CCN1CCCCC1)/C(C)(C)C

InChI:

InChI=1/C19H31N3/c1-16-10-6-7-11-17(16)20-18(21-19(2,3)4)12-15-22-13-8-5-9-14-22/h6-7,10-11H,5,8-9,12-15H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.395 kcal/mol

Physical Properties
Molecular Weight: 301.478 g/mol	logS: -3.3578	SlogP: 4.47992	Reactive groups: 0

Topological Properties
Globularity: 0.109731	Sterimol/B1: 2.94682	Sterimol/B2: 4.54094	Sterimol/B3: 5.46818
Sterimol/B4: 7.34153	Sterimol/L: 14.6085

Surface and Volume Properties
Accessible surface: 590.761	Positive charged surface: 437.872	Negative charged surface: 152.889	Volume: 336.25
Hydrophobic surface: 545.307	Hydrophilic surface: 45.454

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:

Parent related molecule:

MMs02458375
NCID-ZINC05390451