MMsINC Database Search


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MMsINC code: MMs01122765

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CCCCC1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O/c1-17-10-12-19(13-11-17)25-21(22(26)24-14-6-3-7-15-24)16-20(23-25)18-8-4-2-5-9-18/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.965 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.3551	SlogP: 4.47382	Reactive groups: 0

Topological Properties
Globularity: 0.0558472	Sterimol/B1: 3.31053	Sterimol/B2: 3.41869	Sterimol/B3: 6.21998
Sterimol/B4: 8.39611	Sterimol/L: 15.701

Surface and Volume Properties
Accessible surface: 626.813	Positive charged surface: 401.162	Negative charged surface: 225.651	Volume: 347.75
Hydrophobic surface: 588.948	Hydrophilic surface: 37.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.