MMsINC Database Search


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

MMsINC code: MMs00404594

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C16H20N4O/c1-13-7-8-17-16(18-13)20-11-9-19(10-12-20)14-5-3-4-6-15(14)21-2/h3-8H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.585 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.05125	SlogP: 2.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0882898	Sterimol/B1: 2.38299	Sterimol/B2: 3.84001	Sterimol/B3: 5.26872
Sterimol/B4: 5.86705	Sterimol/L: 15.9841

Surface and Volume Properties
Accessible surface: 544.886	Positive charged surface: 429.655	Negative charged surface: 115.231	Volume: 284.125
Hydrophobic surface: 499.44	Hydrophilic surface: 45.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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.