MMsINC Database Search


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MMsINC code: MMs01376256

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O=C(C(=O)c1ccccc1)c1ccc(cc1)C(=O)NC(CC)CC

InChI:

InChI=1/C20H21NO3/c1-3-17(4-2)21-20(24)16-12-10-15(11-13-16)19(23)18(22)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6049 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.99313	SlogP: 3.6706	Reactive groups: 1

Topological Properties
Globularity: 0.103364	Sterimol/B1: 2.5557	Sterimol/B2: 2.61286	Sterimol/B3: 5.68469
Sterimol/B4: 6.63954	Sterimol/L: 16.1857

Surface and Volume Properties
Accessible surface: 599.956	Positive charged surface: 341.944	Negative charged surface: 258.013	Volume: 327.875
Hydrophobic surface: 474.077	Hydrophilic surface: 125.879

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.