MMsINC Database Search


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MMsINC code: MMs00127810

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H16N2O3/c1-13(24)15-7-2-8-16(11-15)22-19(25)12-23-18-10-4-6-14-5-3-9-17(20(14)18)21(23)26/h2-11H,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.079 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -5.78996	SlogP: 3.6413	Reactive groups: 0

Topological Properties
Globularity: 0.0999198	Sterimol/B1: 2.57392	Sterimol/B2: 3.25821	Sterimol/B3: 5.44635
Sterimol/B4: 7.24565	Sterimol/L: 15.8054

Surface and Volume Properties
Accessible surface: 598.778	Positive charged surface: 328.358	Negative charged surface: 259.026	Volume: 323.5
Hydrophobic surface: 473.778	Hydrophilic surface: 125

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.