MMsINC Database Search


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MMsINC code: MMs00281650

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OCCCNC(=O)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3/c1-13-7-9-14(10-8-13)17(22)20-16-6-3-2-5-15(16)18(23)19-11-4-12-21/h2-3,5-10,21H,4,11-12H2,1H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.017 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.97415	SlogP: 2.35952	Reactive groups: 0

Topological Properties
Globularity: 0.019233	Sterimol/B1: 2.40936	Sterimol/B2: 2.59112	Sterimol/B3: 2.76482
Sterimol/B4: 9.86038	Sterimol/L: 17.1552

Surface and Volume Properties
Accessible surface: 593.279	Positive charged surface: 381.227	Negative charged surface: 212.053	Volume: 305.25
Hydrophobic surface: 479.289	Hydrophilic surface: 113.99

Pharmacophoric Properties
Hydrogen bond donors: 3	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.