MMsINC Database Search


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

MMsINC code: MMs00519585

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)C(C)(C)C)cccc2

InChI:

InChI=1/C16H21N3O2/c1-16(2,3)14(20)18-8-10-19(11-9-18)15-17-12-6-4-5-7-13(12)21-15/h4-7H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.892 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.37213	SlogP: 2.5225	Reactive groups: 0

Topological Properties
Globularity: 0.0700092	Sterimol/B1: 2.78703	Sterimol/B2: 4.07387	Sterimol/B3: 4.19695
Sterimol/B4: 4.6428	Sterimol/L: 16.0938

Surface and Volume Properties
Accessible surface: 525.113	Positive charged surface: 358.999	Negative charged surface: 166.114	Volume: 282.375
Hydrophobic surface: 403.529	Hydrophilic surface: 121.584

Pharmacophoric Properties
Hydrogen bond donors: 0	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.