MMsINC Database Search


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MMsINC code: MMs00919900

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C19H18N2O3/c1-21(13-14-7-4-3-5-8-14)19(22)17-12-18(24-20-17)15-9-6-10-16(11-15)23-2/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6908 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.43775	SlogP: 3.8888	Reactive groups: 0

Topological Properties
Globularity: 0.0470816	Sterimol/B1: 2.19732	Sterimol/B2: 3.499	Sterimol/B3: 4.23493
Sterimol/B4: 6.78982	Sterimol/L: 18.2841

Surface and Volume Properties
Accessible surface: 578.121	Positive charged surface: 373.301	Negative charged surface: 204.82	Volume: 313.375
Hydrophobic surface: 515.436	Hydrophilic surface: 62.685

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.