MMsINC Database Search


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MMsINC code: MMs02161834

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCc1ncccc1

InChI:

InChI=1/C16H18N2O3/c1-20-13-7-5-8-14(21-2)15(13)16(19)18-11-9-12-6-3-4-10-17-12/h3-8,10H,9,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4392 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.35592	SlogP: 2.07127	Reactive groups: 0

Topological Properties
Globularity: 0.041483	Sterimol/B1: 2.37694	Sterimol/B2: 2.9345	Sterimol/B3: 3.84594
Sterimol/B4: 9.4753	Sterimol/L: 16.4121

Surface and Volume Properties
Accessible surface: 564.004	Positive charged surface: 415.294	Negative charged surface: 148.709	Volume: 281.625
Hydrophobic surface: 505.602	Hydrophilic surface: 58.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.