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MMsINC code: MMs01940528

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C/1N(c2ccccc2CC)C(=O)c2c(cccc2)\C\1=C/NCCO

InChI:

InChI=1/C20H20N2O3/c1-2-14-7-3-6-10-18(14)22-19(24)16-9-5-4-8-15(16)17(20(22)25)13-21-11-12-23/h3-10,13,21,23H,2,11-12H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.717 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.28084	SlogP: 2.35877	Reactive groups: 0

Topological Properties
Globularity: 0.174814	Sterimol/B1: 2.45891	Sterimol/B2: 5.99974	Sterimol/B3: 6.43407
Sterimol/B4: 6.79881	Sterimol/L: 13.0689

Surface and Volume Properties
Accessible surface: 585.882	Positive charged surface: 366.771	Negative charged surface: 219.11	Volume: 326.375
Hydrophobic surface: 471.983	Hydrophilic surface: 113.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01940529
IBS-ZINC05343252