MMsINC Database Search


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MMsINC code: MMs00166226

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(N2CC(CC2=O)C(=O)N)cc1

InChI:

InChI=1/C18H18N2O3/c19-18(22)14-10-17(21)20(11-14)15-6-8-16(9-7-15)23-12-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H2,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0208 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.36506	SlogP: 2.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0513068	Sterimol/B1: 3.12235	Sterimol/B2: 3.41961	Sterimol/B3: 3.63927
Sterimol/B4: 4.21084	Sterimol/L: 18.667

Surface and Volume Properties
Accessible surface: 570.838	Positive charged surface: 340.106	Negative charged surface: 230.732	Volume: 297.75
Hydrophobic surface: 427.602	Hydrophilic surface: 143.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.