MMsINC Database Search


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MMsINC code: MMs00849176

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C19H20N2O3/c1-23-15-5-3-13(4-6-15)19(22)20-10-9-14-12-21-18-8-7-16(24-2)11-17(14)18/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0268 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.75104	SlogP: 3.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0525326	Sterimol/B1: 2.07571	Sterimol/B2: 5.01739	Sterimol/B3: 5.73604
Sterimol/B4: 6.08258	Sterimol/L: 18.6894

Surface and Volume Properties
Accessible surface: 606.305	Positive charged surface: 416.278	Negative charged surface: 185.585	Volume: 316.875
Hydrophobic surface: 495.438	Hydrophilic surface: 110.867

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: no related molecules available.