MMsINC Database Search


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MMsINC code: MMs01743609

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C21H16N2O/c24-21-18-13-7-8-14-19(18)22-20(17-11-5-2-6-12-17)23(21)15-16-9-3-1-4-10-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3639 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.62126	SlogP: 4.6873	Reactive groups: 0

Topological Properties
Globularity: 0.168782	Sterimol/B1: 2.27435	Sterimol/B2: 3.02657	Sterimol/B3: 5.16779
Sterimol/B4: 8.30322	Sterimol/L: 13.4133

Surface and Volume Properties
Accessible surface: 536.813	Positive charged surface: 299.937	Negative charged surface: 236.876	Volume: 308.5
Hydrophobic surface: 494.881	Hydrophilic surface: 41.932

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.