MMsINC Database Search


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MMsINC code: MMs00852764

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(NC(=O)Cc2c3c(n(c2)C)cccc3)ccc1OC

InChI:

InChI=1/C19H20N2O3/c1-21-12-13(15-6-4-5-7-16(15)21)10-19(22)20-14-8-9-17(23-2)18(11-14)24-3/h4-9,11-12H,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.468 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.70101	SlogP: 3.73587	Reactive groups: 0

Topological Properties
Globularity: 0.117654	Sterimol/B1: 2.99356	Sterimol/B2: 3.09537	Sterimol/B3: 5.86957
Sterimol/B4: 6.47335	Sterimol/L: 15.7475

Surface and Volume Properties
Accessible surface: 607.714	Positive charged surface: 445.798	Negative charged surface: 158.55	Volume: 318.625
Hydrophobic surface: 539.1	Hydrophilic surface: 68.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.