MMsINC Database Search


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MMsINC code: MMs00592201

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

n1c(cc(nc1Nc1ccc(N2CCCC2)cc1)C)C

InChI:

InChI=1/C16H20N4/c1-12-11-13(2)18-16(17-12)19-14-5-7-15(8-6-14)20-9-3-4-10-20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.336 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -3.61637	SlogP: 3.43724	Reactive groups: 0

Topological Properties
Globularity: 0.0422368	Sterimol/B1: 2.11955	Sterimol/B2: 2.47002	Sterimol/B3: 4.2743
Sterimol/B4: 7.03064	Sterimol/L: 16.3988

Surface and Volume Properties
Accessible surface: 530.391	Positive charged surface: 383.789	Negative charged surface: 146.602	Volume: 276.375
Hydrophobic surface: 470.752	Hydrophilic surface: 59.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.