MMsINC Database Search


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MMsINC code: MMs01272410

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-14(2)16-7-3-6-10-19(16)22-20(23)12-11-15-13-21-18-9-5-4-8-17(15)18/h3-10,13-14,21H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6169 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.77907	SlogP: 4.86257	Reactive groups: 0

Topological Properties
Globularity: 0.0787907	Sterimol/B1: 2.21939	Sterimol/B2: 3.36229	Sterimol/B3: 5.66705
Sterimol/B4: 6.53566	Sterimol/L: 16.4903

Surface and Volume Properties
Accessible surface: 592.706	Positive charged surface: 366.679	Negative charged surface: 221.025	Volume: 318.875
Hydrophobic surface: 474.181	Hydrophilic surface: 118.525

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.