MMsINC Database Search


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MMsINC code: MMs00636234

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(CC)(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-4-21(2,3)23-20(24)17-14-19(15-10-6-5-7-11-15)22-18-13-9-8-12-16(17)18/h5-14H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.302 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.69813	SlogP: 4.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0373319	Sterimol/B1: 3.49622	Sterimol/B2: 3.73306	Sterimol/B3: 4.22515
Sterimol/B4: 9.0027	Sterimol/L: 15.208

Surface and Volume Properties
Accessible surface: 585.419	Positive charged surface: 336.728	Negative charged surface: 237.314	Volume: 331.125
Hydrophobic surface: 495.273	Hydrophilic surface: 90.146

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.