MMsINC Database Search


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MMsINC code: MMs00406712

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2c(cc1C(=O)NCCCN1CCOCC1)c1c(cc2)cccc1

InChI:

InChI=1/C20H22N2O3/c23-20(21-8-3-9-22-10-12-24-13-11-22)19-14-17-16-5-2-1-4-15(16)6-7-18(17)25-19/h1-2,4-7,14H,3,8-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5612 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.39828	SlogP: 3.0381	Reactive groups: 0

Topological Properties
Globularity: 0.0138394	Sterimol/B1: 3.14453	Sterimol/B2: 3.19786	Sterimol/B3: 4.25391
Sterimol/B4: 4.71165	Sterimol/L: 21.1084

Surface and Volume Properties
Accessible surface: 630.737	Positive charged surface: 435.596	Negative charged surface: 177.936	Volume: 330.875
Hydrophobic surface: 555.943	Hydrophilic surface: 74.794

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

MMs00406713
ASINEX-ZINC04941313