MMsINC Database Search


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MMsINC code: MMs00106395

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)\C=C\c2occc2)ccc1)C

InChI:

InChI=1/C21H16N2O3/c1-14-7-9-18-19(12-14)26-21(23-18)15-4-2-5-16(13-15)22-20(24)10-8-17-6-3-11-25-17/h2-13H,1H3,(H,22,24)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5346 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -7.40185	SlogP: 5.04812	Reactive groups: 0

Topological Properties
Globularity: 0.00872357	Sterimol/B1: 2.63804	Sterimol/B2: 2.7032	Sterimol/B3: 3.19295
Sterimol/B4: 8.58709	Sterimol/L: 19.8815

Surface and Volume Properties
Accessible surface: 635.645	Positive charged surface: 344.472	Negative charged surface: 291.173	Volume: 327.375
Hydrophobic surface: 545.661	Hydrophilic surface: 89.984

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.