MMsINC Database Search


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MMsINC code: MMs00062389

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)Nc1ccc(cc1)Cc1ccncc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3655 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.81136	SlogP: 4.67087	Reactive groups: 0

Topological Properties
Globularity: 0.0480814	Sterimol/B1: 3.80026	Sterimol/B2: 3.96626	Sterimol/B3: 4.18245
Sterimol/B4: 4.26453	Sterimol/L: 18.8868

Surface and Volume Properties
Accessible surface: 604.013	Positive charged surface: 374.845	Negative charged surface: 222.655	Volume: 320.875
Hydrophobic surface: 535.297	Hydrophilic surface: 68.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.