MMsINC Database Search


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MMsINC code: MMs00179338

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2ccccc2)ccc1O)C

InChI:

InChI=1/C22H18N2O3/c1-13-10-18-20(11-14(13)2)27-22(24-18)17-12-16(8-9-19(17)25)23-21(26)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.684 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.25643	SlogP: 5.06954	Reactive groups: 0

Topological Properties
Globularity: 0.0125179	Sterimol/B1: 2.49676	Sterimol/B2: 2.56331	Sterimol/B3: 3.09255
Sterimol/B4: 9.39484	Sterimol/L: 18.6185

Surface and Volume Properties
Accessible surface: 631.386	Positive charged surface: 366.926	Negative charged surface: 264.461	Volume: 340.25
Hydrophobic surface: 519.508	Hydrophilic surface: 111.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.