MMsINC Database Search


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MMsINC code: MMs00108189

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC(C)C)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C20H24N2O/c1-15(2)21-20(23)18-9-7-16(8-10-18)13-22-12-11-17-5-3-4-6-19(17)14-22/h3-10,15H,11-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6249 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.00865	SlogP: 3.91587	Reactive groups: 0

Topological Properties
Globularity: 0.05124	Sterimol/B1: 3.4921	Sterimol/B2: 3.60965	Sterimol/B3: 4.41757
Sterimol/B4: 6.00977	Sterimol/L: 17.2675

Surface and Volume Properties
Accessible surface: 599.815	Positive charged surface: 394.766	Negative charged surface: 205.049	Volume: 323.25
Hydrophobic surface: 513.001	Hydrophilic surface: 86.814

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

MMs00108190
ASINEX-ZINC00283939