MMsINC Database Search


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MMsINC code: MMs02458242

Type: Neutral
Formula: C₁₈H₂₄N₄

SMILES:

N1Cc2c(NCCNc3c(CNCC1)cccc3)cccc2

InChI:

InChI=1/C18H24N4/c1-3-7-17-15(5-1)13-19-9-10-20-14-16-6-2-4-8-18(16)22-12-11-21-17/h1-8,19-22H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.887 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -2.40198	SlogP: 2.9362	Reactive groups: 0

Topological Properties
Globularity: 0.0579637	Sterimol/B1: 3.04957	Sterimol/B2: 3.48265	Sterimol/B3: 4.34897
Sterimol/B4: 5.95313	Sterimol/L: 15.6741

Surface and Volume Properties
Accessible surface: 529.831	Positive charged surface: 378.772	Negative charged surface: 151.059	Volume: 309.625
Hydrophobic surface: 478.3	Hydrophilic surface: 51.531

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02458244
NCID-ZINC05390234