MMsINC Database Search


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MMsINC code: MMs00084832

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(ccc3)C)ccc1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1646 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.78251	SlogP: 4.76112	Reactive groups: 0

Topological Properties
Globularity: 0.0164458	Sterimol/B1: 2.48532	Sterimol/B2: 2.75698	Sterimol/B3: 3.67762
Sterimol/B4: 9.17048	Sterimol/L: 17.8593

Surface and Volume Properties
Accessible surface: 620.149	Positive charged surface: 360.037	Negative charged surface: 260.112	Volume: 326.375
Hydrophobic surface: 506.461	Hydrophilic surface: 113.688

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.