MMsINC Database Search


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MMsINC code: MMs03844382

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1nn(c2c1cccc2)CNc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H18N4/c1-12(2)13-7-9-14(10-8-13)17-11-20-16-6-4-3-5-15(16)18-19-20/h3-10,12,17H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1294 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.85133	SlogP: 3.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0576056	Sterimol/B1: 2.81475	Sterimol/B2: 3.47892	Sterimol/B3: 4.4619
Sterimol/B4: 5.26224	Sterimol/L: 16.7769

Surface and Volume Properties
Accessible surface: 529.175	Positive charged surface: 305.457	Negative charged surface: 223.718	Volume: 275.125
Hydrophobic surface: 403.938	Hydrophilic surface: 125.237

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.