MMsINC Database Search


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MMsINC code: MMs00114913

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

OC(Cc1[nH]c2c(n1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O/c24-21(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-20-22-18-13-7-8-14-19(18)23-20/h1-14,24H,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.155 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.00469	SlogP: 4.35297	Reactive groups: 0

Topological Properties
Globularity: 0.177782	Sterimol/B1: 2.48383	Sterimol/B2: 3.43836	Sterimol/B3: 4.675
Sterimol/B4: 7.46536	Sterimol/L: 15.9206

Surface and Volume Properties
Accessible surface: 558.68	Positive charged surface: 324.441	Negative charged surface: 234.239	Volume: 314.625
Hydrophobic surface: 503.197	Hydrophilic surface: 55.483

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.