MMsINC Database Search


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

MMsINC code: MMs02626874

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccccc1CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C16H20N4O/c1-21-14-5-3-2-4-11(14)8-10-6-7-13-12(9-10)15(17)20-16(18)19-13/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8734 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.48562	SlogP: 1.99711	Reactive groups: 0

Topological Properties
Globularity: 0.13444	Sterimol/B1: 2.29146	Sterimol/B2: 2.39769	Sterimol/B3: 5.41594
Sterimol/B4: 7.19761	Sterimol/L: 14.1904

Surface and Volume Properties
Accessible surface: 512.283	Positive charged surface: 374.739	Negative charged surface: 137.544	Volume: 281.125
Hydrophobic surface: 349.403	Hydrophilic surface: 162.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.