MMsINC Database Search


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MMsINC code: MMs00685483

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1ccc(OCC)cc1)cc2

InChI:

InChI=1/C22H18N2O3/c1-2-26-18-11-8-15(9-12-18)21(25)23-17-10-13-20-19(14-17)24-22(27-20)16-6-4-3-5-7-16/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)=97.2609 kcal/mol

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

Topological Properties
Globularity: 0.0101575	Sterimol/B1: 2.46988	Sterimol/B2: 3.61187	Sterimol/B3: 4.24711
Sterimol/B4: 5.68079	Sterimol/L: 22.5605

Surface and Volume Properties
Accessible surface: 654.398	Positive charged surface: 384.516	Negative charged surface: 269.882	Volume: 345.625
Hydrophobic surface: 549.254	Hydrophilic surface: 105.144

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.