MMsINC Database Search


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

MMsINC code: MMs01732109

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N1CCNCC1)C

InChI:

InChI=1/C15H18N4O/c1-11-10-14(19-8-6-16-7-9-19)18-15(17-11)12-4-2-3-5-13(12)20/h2-5,10,16,20H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.127 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.07929	SlogP: 1.56722	Reactive groups: 0

Topological Properties
Globularity: 0.0352812	Sterimol/B1: 1.969	Sterimol/B2: 2.73625	Sterimol/B3: 3.38063
Sterimol/B4: 9.27922	Sterimol/L: 14.0179

Surface and Volume Properties
Accessible surface: 506.867	Positive charged surface: 369.617	Negative charged surface: 131.658	Volume: 267
Hydrophobic surface: 409.961	Hydrophilic surface: 96.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01732110
IBS-ZINC00196666