MMsINC Database Search


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MMsINC code: MMs01859137

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

n1cnc2c(n(c3c2cccc3)C)c1NCCC(C)C

InChI:

InChI=1/C16H20N4/c1-11(2)8-9-17-16-15-14(18-10-19-16)12-6-4-5-7-13(12)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2028 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -3.95427	SlogP: 3.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0263741	Sterimol/B1: 2.42818	Sterimol/B2: 3.0856	Sterimol/B3: 3.78447
Sterimol/B4: 6.87007	Sterimol/L: 16.7921

Surface and Volume Properties
Accessible surface: 524.407	Positive charged surface: 374.083	Negative charged surface: 145.217	Volume: 279
Hydrophobic surface: 408.791	Hydrophilic surface: 115.616

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.