MMsINC Database Search


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MMsINC code: MMs00063849

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(C)(C)C)c1cc(nc2c1cccc2C)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-14-9-8-12-16-17(20(24)23-21(2,3)4)13-18(22-19(14)16)15-10-6-5-7-11-15/h5-13H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.576 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.65683	SlogP: 4.73852	Reactive groups: 0

Topological Properties
Globularity: 0.0402767	Sterimol/B1: 3.57799	Sterimol/B2: 3.61388	Sterimol/B3: 3.64531
Sterimol/B4: 9.64173	Sterimol/L: 14.3158

Surface and Volume Properties
Accessible surface: 588.32	Positive charged surface: 343.916	Negative charged surface: 233.502	Volume: 330.125
Hydrophobic surface: 502.489	Hydrophilic surface: 85.831

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.