MMsINC Database Search


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MMsINC code: MMs00126644

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

OCCN(CCO)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C16H22N4O2/c1-13-11-15(20(7-9-21)8-10-22)19-16(18-13)17-12-14-5-3-2-4-6-14/h2-6,11,21-22H,7-10,12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2191 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -2.60082	SlogP: 1.45452	Reactive groups: 0

Topological Properties
Globularity: 0.10727	Sterimol/B1: 2.05464	Sterimol/B2: 3.03205	Sterimol/B3: 5.33189
Sterimol/B4: 9.16684	Sterimol/L: 16.0654

Surface and Volume Properties
Accessible surface: 589.814	Positive charged surface: 445.963	Negative charged surface: 143.851	Volume: 306
Hydrophobic surface: 445.227	Hydrophilic surface: 144.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.