MMsINC Database Search


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MMsINC code: MMs00871801

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1ccccc1CNc1cc2ncn(c2cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2879 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -2.81215	SlogP: 3.9862	Reactive groups: 0

Topological Properties
Globularity: 0.050712	Sterimol/B1: 2.30532	Sterimol/B2: 2.64866	Sterimol/B3: 4.80734
Sterimol/B4: 4.82302	Sterimol/L: 17.1934

Surface and Volume Properties
Accessible surface: 533.595	Positive charged surface: 355.69	Negative charged surface: 177.905	Volume: 275.125
Hydrophobic surface: 432.063	Hydrophilic surface: 101.532

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.