MMsINC Database Search


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MMsINC code: MMs00184157

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OCC)ccc3)ccc1)cccc2

InChI:

InChI=1/C22H18N2O3/c1-2-26-18-10-6-7-15(14-18)21(25)23-17-9-5-8-16(13-17)22-24-19-11-3-4-12-20(19)27-22/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9927 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.04813	SlogP: 5.1458	Reactive groups: 0

Topological Properties
Globularity: 0.0149004	Sterimol/B1: 2.56592	Sterimol/B2: 3.02911	Sterimol/B3: 3.71434
Sterimol/B4: 9.39964	Sterimol/L: 19.3208

Surface and Volume Properties
Accessible surface: 649.563	Positive charged surface: 385.17	Negative charged surface: 264.393	Volume: 345
Hydrophobic surface: 545.594	Hydrophilic surface: 103.969

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.