MMsINC Database Search


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MMsINC code: MMs01150267

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1C)C

InChI:

InChI=1/C23H25N3O/c1-17-11-12-18(2)21(15-17)26-22(23(27)25-13-7-4-8-14-25)16-20(24-26)19-9-5-3-6-10-19/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.879 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.51557	SlogP: 4.78224	Reactive groups: 0

Topological Properties
Globularity: 0.159976	Sterimol/B1: 2.46223	Sterimol/B2: 2.57752	Sterimol/B3: 6.60285
Sterimol/B4: 9.88697	Sterimol/L: 15.4292

Surface and Volume Properties
Accessible surface: 639.579	Positive charged surface: 408.417	Negative charged surface: 231.162	Volume: 365.625
Hydrophobic surface: 612.075	Hydrophilic surface: 27.504

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.