MMsINC Database Search


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MMsINC code: MMs00734716

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(NC(=O)Nc2ccc(cc2)C)cc(OC)c1

InChI:

InChI=1/C16H18N2O3/c1-11-4-6-12(7-5-11)17-16(19)18-13-8-14(20-2)10-15(9-13)21-3/h4-10H,1-3H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0971 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.82673	SlogP: 3.65622	Reactive groups: 0

Topological Properties
Globularity: 0.0317944	Sterimol/B1: 2.6781	Sterimol/B2: 3.3726	Sterimol/B3: 4.16455
Sterimol/B4: 5.50081	Sterimol/L: 17.6276

Surface and Volume Properties
Accessible surface: 556.467	Positive charged surface: 395.255	Negative charged surface: 161.212	Volume: 276.5
Hydrophobic surface: 475.625	Hydrophilic surface: 80.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.