MMsINC Database Search


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MMsINC code: MMs01087522

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C21H17NO/c23-21-9-5-4-8-19(21)16-22-20-14-12-18(13-15-20)11-10-17-6-2-1-3-7-17/h1-16,23H/b11-10+,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9387 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.82185	SlogP: 5.3132	Reactive groups: 0

Topological Properties
Globularity: 0.0101922	Sterimol/B1: 2.70496	Sterimol/B2: 2.90885	Sterimol/B3: 3.60162
Sterimol/B4: 4.55035	Sterimol/L: 20.563

Surface and Volume Properties
Accessible surface: 592.998	Positive charged surface: 317.972	Negative charged surface: 275.026	Volume: 310.5
Hydrophobic surface: 542.863	Hydrophilic surface: 50.135

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.