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MMsINC code: MMs01940365

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCCO)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H20N2O3/c1-13-9-14(2)11-15(10-13)22-19(24)17-6-4-3-5-16(17)18(20(22)25)12-21-7-8-23/h3-6,9-12,21,23H,7-8H2,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.428 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.55299	SlogP: 2.41324	Reactive groups: 0

Topological Properties
Globularity: 0.127377	Sterimol/B1: 2.31743	Sterimol/B2: 6.47042	Sterimol/B3: 6.48343
Sterimol/B4: 7.3526	Sterimol/L: 13.5273

Surface and Volume Properties
Accessible surface: 604.396	Positive charged surface: 386.745	Negative charged surface: 217.65	Volume: 325.625
Hydrophobic surface: 492.612	Hydrophilic surface: 111.784

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

MMs01940366
IBS-ZINC05342859