MMsINC Database Search


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

MMsINC code: MMs01120651

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C(NC(C)C)C

InChI:

InChI=1/C14H19N3O/c1-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17(13)4/h5-10,15H,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6579 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.83403	SlogP: 2.1887	Reactive groups: 0

Topological Properties
Globularity: 0.12411	Sterimol/B1: 2.2716	Sterimol/B2: 3.37573	Sterimol/B3: 5.65324
Sterimol/B4: 6.41867	Sterimol/L: 14.1818

Surface and Volume Properties
Accessible surface: 487.907	Positive charged surface: 327.976	Negative charged surface: 159.931	Volume: 253.5
Hydrophobic surface: 378.337	Hydrophilic surface: 109.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01120652
COMGENEX-ZINC00250248