MMsINC Database Search


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MMsINC code: MMs00211014

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C18H18N2O2/c1-11(2)14-6-9-17-16(10-14)20-18(22-17)13-4-7-15(8-5-13)19-12(3)21/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)=70.0095 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -6.41436	SlogP: 4.5766	Reactive groups: 0

Topological Properties
Globularity: 0.0211209	Sterimol/B1: 2.37968	Sterimol/B2: 3.8767	Sterimol/B3: 4.53786
Sterimol/B4: 4.858	Sterimol/L: 19.0296

Surface and Volume Properties
Accessible surface: 565.238	Positive charged surface: 351.775	Negative charged surface: 213.463	Volume: 292.75
Hydrophobic surface: 432.598	Hydrophilic surface: 132.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.