MMsINC Database Search


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

MMsINC code: MMs00266731

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CCCC

InChI:

InChI=1/C16H21N3O/c1-4-5-10-16(20)18-14-11-15(19(2)3)17-13-9-7-6-8-12(13)14/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0261 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.65375	SlogP: 3.4295	Reactive groups: 0

Topological Properties
Globularity: 0.0221448	Sterimol/B1: 2.55839	Sterimol/B2: 3.24337	Sterimol/B3: 5.32512
Sterimol/B4: 6.81306	Sterimol/L: 15.6904

Surface and Volume Properties
Accessible surface: 549.285	Positive charged surface: 413.65	Negative charged surface: 130.059	Volume: 282.5
Hydrophobic surface: 475.859	Hydrophilic surface: 73.426

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:

Ions/Tautomers related molecules: no related molecules available.