MMsINC Database Search


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MMsINC code: MMs03860475

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1cc2c(nc1)cccc2)C

InChI:

InChI=1/C20H18N2O3/c1-22(13-14-6-7-18-19(10-14)25-9-8-24-18)20(23)16-11-15-4-2-3-5-17(15)21-12-16/h2-7,10-12H,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.083 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.03106	SlogP: 3.5446	Reactive groups: 0

Topological Properties
Globularity: 0.100074	Sterimol/B1: 2.46404	Sterimol/B2: 3.44	Sterimol/B3: 4.93197
Sterimol/B4: 5.60628	Sterimol/L: 17.556

Surface and Volume Properties
Accessible surface: 569.272	Positive charged surface: 392.741	Negative charged surface: 171.959	Volume: 318.125
Hydrophobic surface: 494.682	Hydrophilic surface: 74.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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.