MMsINC Database Search


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MMsINC code: MMs03185746

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n1cnc2n(ncc2c1C1CC(CCC1)C)-c1ccccc1

InChI:

InChI=1/C18H20N4/c1-13-6-5-7-14(10-13)17-16-11-21-22(18(16)20-12-19-17)15-8-3-2-4-9-15/h2-4,8-9,11-14H,5-7,10H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4627 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -5.7286	SlogP: 4.1092	Reactive groups: 0

Topological Properties
Globularity: 0.0636038	Sterimol/B1: 2.36308	Sterimol/B2: 2.41521	Sterimol/B3: 5.04835
Sterimol/B4: 6.52656	Sterimol/L: 16.7974

Surface and Volume Properties
Accessible surface: 535.369	Positive charged surface: 371.821	Negative charged surface: 159.353	Volume: 297.5
Hydrophobic surface: 464.379	Hydrophilic surface: 70.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.