MMsINC Database Search


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MMsINC code: MMs00493083

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)NN=C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-16-10-11-17(18(23)12-16)19(24)21-20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-5,10-12,14,22-23H,6-9H2,(H,21,24)/b20-15-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.806 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.67875	SlogP: 3.5414	Reactive groups: 0

Topological Properties
Globularity: 0.0646014	Sterimol/B1: 2.66311	Sterimol/B2: 3.25876	Sterimol/B3: 4.88202
Sterimol/B4: 6.39518	Sterimol/L: 17.913

Surface and Volume Properties
Accessible surface: 597.149	Positive charged surface: 361.581	Negative charged surface: 235.568	Volume: 314
Hydrophobic surface: 445.731	Hydrophilic surface: 151.418

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.