MMsINC Database Search


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MMsINC code: MMs01646192

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NCCCc1ccccc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C20H24N2O/c23-20(21-13-6-9-17-7-2-1-3-8-17)16-22-14-12-18-10-4-5-11-19(18)15-22/h1-5,7-8,10-11H,6,9,12-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6025 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.64391	SlogP: 3.06004	Reactive groups: 0

Topological Properties
Globularity: 0.0306829	Sterimol/B1: 3.00977	Sterimol/B2: 3.86069	Sterimol/B3: 4.29401
Sterimol/B4: 4.98864	Sterimol/L: 20.415

Surface and Volume Properties
Accessible surface: 616.115	Positive charged surface: 411.962	Negative charged surface: 204.153	Volume: 324.25
Hydrophobic surface: 568.838	Hydrophilic surface: 47.277

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

MMs01646193
ENAMINE-ZINC05937215