MMsINC Database Search


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MMsINC code: MMs01697789

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C(C)(C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H22N2O/c1-14-13-16(15-9-5-7-11-18(15)22-14)20(24)23-19-12-8-6-10-17(19)21(2,3)4/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)=138.234 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.96293	SlogP: 5.09302	Reactive groups: 0

Topological Properties
Globularity: 0.0437016	Sterimol/B1: 1.969	Sterimol/B2: 3.07473	Sterimol/B3: 4.12169
Sterimol/B4: 9.4457	Sterimol/L: 14.8547

Surface and Volume Properties
Accessible surface: 561.978	Positive charged surface: 332.389	Negative charged surface: 225.219	Volume: 327.125
Hydrophobic surface: 483.162	Hydrophilic surface: 78.816

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.