MMsINC Database Search


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MMsINC code: MMs01746080

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3847 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.57269	SlogP: 4.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0840326	Sterimol/B1: 2.45992	Sterimol/B2: 5.63844	Sterimol/B3: 6.31708
Sterimol/B4: 6.79033	Sterimol/L: 14.576

Surface and Volume Properties
Accessible surface: 594.037	Positive charged surface: 351.689	Negative charged surface: 231.129	Volume: 329.5
Hydrophobic surface: 519.171	Hydrophilic surface: 74.866

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.