MMsINC Database Search


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MMsINC code: MMs02976816

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(c1ccc(NC(CC(=O)c2cccnc2)=C)cc1)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-16(14-21(24)17-6-5-13-22-15-17)23-18-9-11-20(12-10-18)25-19-7-3-2-4-8-19/h2-13,15,23H,1,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.563 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.24886	SlogP: 5.0725	Reactive groups: 1

Topological Properties
Globularity: 0.0557825	Sterimol/B1: 2.33483	Sterimol/B2: 2.75764	Sterimol/B3: 4.80909
Sterimol/B4: 8.09476	Sterimol/L: 18.6062

Surface and Volume Properties
Accessible surface: 613.703	Positive charged surface: 371.995	Negative charged surface: 241.708	Volume: 327.625
Hydrophobic surface: 525.156	Hydrophilic surface: 88.547

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.