MMsINC Database Search


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MMsINC code: MMs02690739

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C16H18N2O2/c1-4-20-14-7-5-13(6-8-14)16(19)18-15-10-11(2)9-12(3)17-15/h5-10H,4H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7802 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.57289	SlogP: 3.34944	Reactive groups: 0

Topological Properties
Globularity: 0.00816359	Sterimol/B1: 2.44813	Sterimol/B2: 2.53156	Sterimol/B3: 4.22419
Sterimol/B4: 5.24521	Sterimol/L: 17.2087

Surface and Volume Properties
Accessible surface: 541.109	Positive charged surface: 346.206	Negative charged surface: 194.904	Volume: 273.75
Hydrophobic surface: 460.82	Hydrophilic surface: 80.289

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.