MMsINC Database Search


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MMsINC code: MMs00785984

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)\C=C/c1nccc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H16N2O/c1-23-15-9-6-14(7-10-15)8-11-19-20-17(12-13-21-19)16-4-2-3-5-18(16)22-20/h2-13,22H,1H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8573 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.7139	SlogP: 4.8951	Reactive groups: 0

Topological Properties
Globularity: 0.030299	Sterimol/B1: 2.782	Sterimol/B2: 2.88049	Sterimol/B3: 3.714
Sterimol/B4: 6.61928	Sterimol/L: 17.1909

Surface and Volume Properties
Accessible surface: 540.6	Positive charged surface: 337.578	Negative charged surface: 191.82	Volume: 299.375
Hydrophobic surface: 509.866	Hydrophilic surface: 30.734

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.