MMsINC Database Search


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MMsINC code: MMs03784980

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OCC(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H20N2O3/c21-13-16(18(23)19-12-15-9-5-2-6-10-15)20-17(22)11-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,19,23)(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7041 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.33041	SlogP: 1.28897	Reactive groups: 0

Topological Properties
Globularity: 0.0521845	Sterimol/B1: 2.14009	Sterimol/B2: 3.47749	Sterimol/B3: 4.99917
Sterimol/B4: 5.67064	Sterimol/L: 18.8926

Surface and Volume Properties
Accessible surface: 606.138	Positive charged surface: 380.289	Negative charged surface: 225.849	Volume: 308.625
Hydrophobic surface: 482.338	Hydrophilic surface: 123.8

Pharmacophoric Properties
Hydrogen bond donors: 3	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.