MMsINC Database Search


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MMsINC code: MMs01624923

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-20(2,3)15-8-10-16(11-9-15)22-19(23)12-14-13-21-18-7-5-4-6-17(14)18/h4-11,13,21H,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7185 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.72582	SlogP: 4.64657	Reactive groups: 0

Topological Properties
Globularity: 0.0975216	Sterimol/B1: 2.62906	Sterimol/B2: 4.19935	Sterimol/B3: 4.73232
Sterimol/B4: 5.45268	Sterimol/L: 16.5558

Surface and Volume Properties
Accessible surface: 591.734	Positive charged surface: 367.737	Negative charged surface: 220.363	Volume: 318.25
Hydrophobic surface: 457.661	Hydrophilic surface: 134.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.