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MMsINC code: MMs03216903

Type: Neutral
Formula: C₁₈H₂₄N₄

SMILES:

n1cc(c2n(c3c(c2c1NCCCN(C)C)cccc3)C)C

InChI:

InChI=1/C18H24N4/c1-13-12-20-18(19-10-7-11-21(2)3)16-14-8-5-6-9-15(14)22(4)17(13)16/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9377 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -2.52518	SlogP: 3.75772	Reactive groups: 0

Topological Properties
Globularity: 0.0218738	Sterimol/B1: 2.46039	Sterimol/B2: 3.11825	Sterimol/B3: 3.13273
Sterimol/B4: 9.24585	Sterimol/L: 16.569

Surface and Volume Properties
Accessible surface: 579.932	Positive charged surface: 442.695	Negative charged surface: 125.057	Volume: 314.75
Hydrophobic surface: 553.476	Hydrophilic surface: 26.456

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

MMs03216904
PUBCHEM-ZINC05161447