MMsINC Database Search


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MMsINC code: MMs03152597

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H18N2O2/c1-12(2)20-15-7-3-6-14(9-15)16(19)18-11-13-5-4-8-17-10-13/h3-10,12H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3107 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.74557	SlogP: 3.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0431938	Sterimol/B1: 2.76696	Sterimol/B2: 3.54854	Sterimol/B3: 4.50621
Sterimol/B4: 4.90207	Sterimol/L: 17.6544

Surface and Volume Properties
Accessible surface: 542.464	Positive charged surface: 360.29	Negative charged surface: 182.174	Volume: 273.375
Hydrophobic surface: 430.751	Hydrophilic surface: 111.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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.