MMsINC Database Search


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MMsINC code: MMs01056008

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C19H20N2O4/c1-24-13-5-3-4-12(8-13)10-20-11-16-15-7-6-14(25-2)9-17(15)21-18(16)19(22)23/h3-9,20-21H,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8185 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.40626	SlogP: 3.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0728692	Sterimol/B1: 2.52802	Sterimol/B2: 2.57343	Sterimol/B3: 4.65014
Sterimol/B4: 9.88206	Sterimol/L: 16.2135

Surface and Volume Properties
Accessible surface: 619.194	Positive charged surface: 428.384	Negative charged surface: 185.379	Volume: 325.625
Hydrophobic surface: 463.204	Hydrophilic surface: 155.99

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.