MMsINC Database Search


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MMsINC code: MMs02022983

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C1N(C(C(=O)N(CC)CC)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H20N2O3/c1-4-20(5-2)17(22)12(3)21-18(23)14-10-6-8-13-9-7-11-15(16(13)14)19(21)24/h6-12H,4-5H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0984 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.86082	SlogP: 2.6927	Reactive groups: 0

Topological Properties
Globularity: 0.0843572	Sterimol/B1: 2.85427	Sterimol/B2: 2.91654	Sterimol/B3: 5.18219
Sterimol/B4: 6.97915	Sterimol/L: 14.4229

Surface and Volume Properties
Accessible surface: 545.738	Positive charged surface: 325.099	Negative charged surface: 210.416	Volume: 313.75
Hydrophobic surface: 422.957	Hydrophilic surface: 122.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.