MMsINC Database Search


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MMsINC code: MMs00828911

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)c(cc1)C)cc(OC)cc2

InChI:

InChI=1/C18H18N2O3/c1-4-17(21)19-14-9-12(6-5-11(14)2)18-20-15-10-13(22-3)7-8-16(15)23-18/h5-10H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0888 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.32262	SlogP: 4.16032	Reactive groups: 0

Topological Properties
Globularity: 0.0105125	Sterimol/B1: 2.22267	Sterimol/B2: 2.55547	Sterimol/B3: 3.05822
Sterimol/B4: 9.40271	Sterimol/L: 17.2827

Surface and Volume Properties
Accessible surface: 579.693	Positive charged surface: 389.525	Negative charged surface: 190.168	Volume: 298.5
Hydrophobic surface: 476.264	Hydrophilic surface: 103.429

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.