MMsINC Database Search


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MMsINC code: MMs00918179

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5867 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.7194	SlogP: 4.74012	Reactive groups: 0

Topological Properties
Globularity: 0.0114573	Sterimol/B1: 2.48183	Sterimol/B2: 2.6122	Sterimol/B3: 6.72361
Sterimol/B4: 7.45981	Sterimol/L: 16.7778

Surface and Volume Properties
Accessible surface: 617.667	Positive charged surface: 374.91	Negative charged surface: 230.281	Volume: 333.5
Hydrophobic surface: 540.898	Hydrophilic surface: 76.769

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.