MMsINC Database Search


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

MMsINC code: MMs03238873

Type: Neutral
Formula: C₁₂H₂₁N₃O

SMILES:

Oc1c(N(C)C)cc(N(C)C)cc1N(C)C

InChI:

InChI=1/C12H21N3O/c1-13(2)9-7-10(14(3)4)12(16)11(8-9)15(5)6/h7-8,16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.677 kcal/mol

Physical Properties
Molecular Weight: 223.32 g/mol	logS: -0.80516	SlogP: 1.5902	Reactive groups: 0

Topological Properties
Globularity: 0.170945	Sterimol/B1: 2.5555	Sterimol/B2: 3.47545	Sterimol/B3: 3.68852
Sterimol/B4: 8.04911	Sterimol/L: 11.2629

Surface and Volume Properties
Accessible surface: 472.466	Positive charged surface: 444.999	Negative charged surface: 27.4663	Volume: 241.875
Hydrophobic surface: 430.01	Hydrophilic surface: 42.456

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