MMsINC Database Search


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MMsINC code: MMs00291082

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

Oc1c2cc(NC(=O)C)ccc2nc(C)c1CCC(=O)C

InChI:

InChI=1/C16H18N2O3/c1-9(19)4-6-13-10(2)17-15-7-5-12(18-11(3)20)8-14(15)16(13)21/h5,7-8H,4,6H2,1-3H3,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7011 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.38997	SlogP: 2.72879	Reactive groups: 1

Topological Properties
Globularity: 0.0403387	Sterimol/B1: 2.42356	Sterimol/B2: 3.17498	Sterimol/B3: 3.22986
Sterimol/B4: 7.11573	Sterimol/L: 16.1103

Surface and Volume Properties
Accessible surface: 537.643	Positive charged surface: 331.528	Negative charged surface: 200.552	Volume: 277.5
Hydrophobic surface: 401.303	Hydrophilic surface: 136.34

Pharmacophoric Properties
Hydrogen bond donors: 2	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.