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MMsINC code: MMs01354809

Type: Tautomer
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CNC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O3/c26-22(24-14-17-11-12-20-21(13-17)28-16-27-20)15-25-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,23,25H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1703 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.78885	SlogP: 3.7726	Reactive groups: 0

Topological Properties
Globularity: 0.0633627	Sterimol/B1: 2.097	Sterimol/B2: 3.61308	Sterimol/B3: 4.047
Sterimol/B4: 8.91055	Sterimol/L: 19.1757

Surface and Volume Properties
Accessible surface: 680.675	Positive charged surface: 420.543	Negative charged surface: 260.132	Volume: 369
Hydrophobic surface: 564.3	Hydrophilic surface: 116.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01354808
ENAMINE-ZINC03293883