MMsINC Database Search


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MMsINC code: MMs00605786

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCc1ccc(cc1)C(C)(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O/c1-21(2,3)17-11-8-15(9-12-17)14-22-20(24)19-13-10-16-6-4-5-7-18(16)23-19/h4-13H,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5745 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -6.05995	SlogP: 4.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0476743	Sterimol/B1: 2.89586	Sterimol/B2: 4.33995	Sterimol/B3: 5.19625
Sterimol/B4: 5.52242	Sterimol/L: 17.6898

Surface and Volume Properties
Accessible surface: 607.97	Positive charged surface: 365.219	Negative charged surface: 237.726	Volume: 331.5
Hydrophobic surface: 484.854	Hydrophilic surface: 123.116

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.