MMsINC Database Search


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MMsINC code: MMs00108521

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccc(cc1)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.22879	SlogP: 3.47337	Reactive groups: 0

Topological Properties
Globularity: 0.0613741	Sterimol/B1: 3.20597	Sterimol/B2: 3.5666	Sterimol/B3: 3.92432
Sterimol/B4: 6.7584	Sterimol/L: 17.1176

Surface and Volume Properties
Accessible surface: 593.469	Positive charged surface: 399.582	Negative charged surface: 193.887	Volume: 324.375
Hydrophobic surface: 528.816	Hydrophilic surface: 64.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00108522
ASINEX-ZINC00285075