MMsINC Database Search


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MMsINC code: MMs00588161

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C19H18N2O3/c1-12(22)21-17(14-5-8-15(24-2)9-6-14)16-10-7-13-4-3-11-20-18(13)19(16)23/h3-11,17,23H,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1504 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.58324	SlogP: 3.27	Reactive groups: 0

Topological Properties
Globularity: 0.196488	Sterimol/B1: 2.24272	Sterimol/B2: 3.89977	Sterimol/B3: 4.4224
Sterimol/B4: 9.51777	Sterimol/L: 15.0241

Surface and Volume Properties
Accessible surface: 561.982	Positive charged surface: 368.281	Negative charged surface: 188.887	Volume: 310.375
Hydrophobic surface: 462.061	Hydrophilic surface: 99.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.