MMsINC Database Search


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MMsINC code: MMs01974161

Type: Neutral
Formula: C₁₈H₂₄N₄

SMILES:

n1ccccc1CCN1CCN(CC1)CCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1103 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -0.98346	SlogP: 1.87934	Reactive groups: 0

Topological Properties
Globularity: 0.0204981	Sterimol/B1: 2.39201	Sterimol/B2: 2.85871	Sterimol/B3: 3.69788
Sterimol/B4: 5.85101	Sterimol/L: 20.3626

Surface and Volume Properties
Accessible surface: 597.34	Positive charged surface: 457.582	Negative charged surface: 139.759	Volume: 313.25
Hydrophobic surface: 579.82	Hydrophilic surface: 17.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01974163
IFLAB-ZINC00115857