MMsINC Database Search


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MMsINC code: MMs02702708

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)C(C)C)ccc1)cc(OC)cc2

InChI:

InChI=1/C18H18N2O3/c1-11(2)17(21)19-13-6-4-5-12(9-13)18-20-15-10-14(22-3)7-8-16(15)23-18/h4-11H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3826 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.36392	SlogP: 4.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0118179	Sterimol/B1: 2.6421	Sterimol/B2: 3.12446	Sterimol/B3: 4.1243
Sterimol/B4: 7.05884	Sterimol/L: 18.6874

Surface and Volume Properties
Accessible surface: 585.164	Positive charged surface: 388.196	Negative charged surface: 196.968	Volume: 299.875
Hydrophobic surface: 462.918	Hydrophilic surface: 122.246

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.