MMsINC Database Search


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MMsINC code: MMs00613486

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H16N2O/c1-15-11-13-16(14-12-15)20-22-19-10-6-5-9-18(19)21(23-20)24-17-7-3-2-4-8-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.675 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -7.38797	SlogP: 5.39752	Reactive groups: 0

Topological Properties
Globularity: 0.00899871	Sterimol/B1: 2.51432	Sterimol/B2: 2.64234	Sterimol/B3: 5.7911
Sterimol/B4: 7.67461	Sterimol/L: 14.8659

Surface and Volume Properties
Accessible surface: 549.792	Positive charged surface: 297.245	Negative charged surface: 242.607	Volume: 310.25
Hydrophobic surface: 517.333	Hydrophilic surface: 32.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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.