MMsINC Database Search


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

MMsINC code: MMs01073560

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.084 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.74903	SlogP: 2.60569	Reactive groups: 0

Topological Properties
Globularity: 0.0785615	Sterimol/B1: 2.42018	Sterimol/B2: 2.76738	Sterimol/B3: 4.02271
Sterimol/B4: 9.02625	Sterimol/L: 13.7338

Surface and Volume Properties
Accessible surface: 530.286	Positive charged surface: 384.232	Negative charged surface: 141.896	Volume: 284.875
Hydrophobic surface: 463.313	Hydrophilic surface: 66.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.