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MMsINC code: MMs01750951

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)Nc1cc(ccc1)CC)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-2-13-9-6-10-15(11-13)19-18(23)20-16(17(21)22)12-14-7-4-3-5-8-14/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9034 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.24254	SlogP: 3.06634	Reactive groups: 0

Topological Properties
Globularity: 0.119178	Sterimol/B1: 2.63506	Sterimol/B2: 5.17051	Sterimol/B3: 5.38359
Sterimol/B4: 6.02855	Sterimol/L: 14.3318

Surface and Volume Properties
Accessible surface: 588.435	Positive charged surface: 351.501	Negative charged surface: 236.934	Volume: 306.25
Hydrophobic surface: 437.272	Hydrophilic surface: 151.163

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01750952
IBS-ZINC00541172