MMsINC Database Search


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MMsINC code: MMs00076555

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)Cc2ccccc2)cc1

InChI:

InChI=1/C21H16N2O2/c24-17-12-10-16(11-13-17)23-20(14-15-6-2-1-3-7-15)22-19-9-5-4-8-18(19)21(23)25/h1-13,24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.512 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.37674	SlogP: 4.32527	Reactive groups: 0

Topological Properties
Globularity: 0.129308	Sterimol/B1: 2.097	Sterimol/B2: 3.60341	Sterimol/B3: 3.72666
Sterimol/B4: 10.5568	Sterimol/L: 14.1288

Surface and Volume Properties
Accessible surface: 570.771	Positive charged surface: 330.766	Negative charged surface: 240.005	Volume: 317.375
Hydrophobic surface: 484.475	Hydrophilic surface: 86.296

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.