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MMsINC code: MMs01959295

Type: Tautomer
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C/1N(c2cc(ccc2C)C)C(=O)c2c(cccc2)\C\1=C\NCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.985 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.23954	SlogP: 2.41324	Reactive groups: 0

Topological Properties
Globularity: 0.124185	Sterimol/B1: 2.36775	Sterimol/B2: 3.94566	Sterimol/B3: 6.91791
Sterimol/B4: 6.97338	Sterimol/L: 15.8657

Surface and Volume Properties
Accessible surface: 585.945	Positive charged surface: 361.763	Negative charged surface: 224.181	Volume: 326.75
Hydrophobic surface: 478.132	Hydrophilic surface: 107.813

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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Parent related molecule:

MMs01959294
IBS-ZINC06658471