MMsINC Database Search


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MMsINC code: MMs00492903

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O=C1N(c2cc(ccc2C)C)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C22H17NO2/c1-12-3-4-13(2)18(11-12)23-21(24)16-9-7-14-5-6-15-8-10-17(22(23)25)20(16)19(14)15/h3-4,7-11H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.632 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -7.11666	SlogP: 4.35578	Reactive groups: 0

Topological Properties
Globularity: 0.127603	Sterimol/B1: 2.27389	Sterimol/B2: 4.83249	Sterimol/B3: 4.84434
Sterimol/B4: 7.12231	Sterimol/L: 15.1942

Surface and Volume Properties
Accessible surface: 550.128	Positive charged surface: 314.909	Negative charged surface: 224.995	Volume: 315.625
Hydrophobic surface: 500.904	Hydrophilic surface: 49.224

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.