MMsINC Database Search


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MMsINC code: MMs00070344

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1ccc(N2C(=O)C(Nc3ccc(cc3)CCO)CC2=O)cc1

InChI:

InChI=1/C19H20N2O4/c1-25-16-8-6-15(7-9-16)21-18(23)12-17(19(21)24)20-14-4-2-13(3-5-14)10-11-22/h2-9,17,20,22H,10-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.039 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.37272	SlogP: 1.97397	Reactive groups: 0

Topological Properties
Globularity: 0.0686524	Sterimol/B1: 2.90083	Sterimol/B2: 3.16119	Sterimol/B3: 4.77495
Sterimol/B4: 7.68172	Sterimol/L: 18.3943

Surface and Volume Properties
Accessible surface: 613.32	Positive charged surface: 400.346	Negative charged surface: 212.974	Volume: 325.5
Hydrophobic surface: 468.115	Hydrophilic surface: 145.205

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.