MMsINC Database Search


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MMsINC code: MMs01974856

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

Oc1c2c(nc(C)c1CN(C)C1CCCCC1)cccc2

InChI:

InChI=1/C18H24N2O/c1-13-16(12-20(2)14-8-4-3-5-9-14)18(21)15-10-6-7-11-17(15)19-13/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2941 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.26745	SlogP: 4.27972	Reactive groups: 0

Topological Properties
Globularity: 0.0595494	Sterimol/B1: 2.10413	Sterimol/B2: 3.20564	Sterimol/B3: 3.47985
Sterimol/B4: 6.57854	Sterimol/L: 16.257

Surface and Volume Properties
Accessible surface: 518.28	Positive charged surface: 367.671	Negative charged surface: 145.579	Volume: 294.375
Hydrophobic surface: 471.551	Hydrophilic surface: 46.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01974857
IFLAB-ZINC00136862