MMsINC Database Search


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MMsINC code: MMs03452098

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(=O)c1nccc(c1)Cc1ccccc1

InChI:

InChI=1/C22H16N2O2/c25-21(18-9-8-17-7-4-11-24-20(17)22(18)26)19-14-16(10-12-23-19)13-15-5-2-1-3-6-15/h1-12,14,26H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.596 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -4.69544	SlogP: 4.15717	Reactive groups: 0

Topological Properties
Globularity: 0.0614045	Sterimol/B1: 2.33127	Sterimol/B2: 3.34196	Sterimol/B3: 5.64606
Sterimol/B4: 6.20586	Sterimol/L: 17.6063

Surface and Volume Properties
Accessible surface: 590.748	Positive charged surface: 367.046	Negative charged surface: 218.693	Volume: 327.125
Hydrophobic surface: 493.13	Hydrophilic surface: 97.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.