MMsINC Database Search


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MMsINC code: MMs01170946

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCCC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H25N3O/c1-4-5-13-23-22(26)21-15-20(18-12-11-16(2)17(3)14-18)24-25(21)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2588 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.22506	SlogP: 4.68604	Reactive groups: 0

Topological Properties
Globularity: 0.0223212	Sterimol/B1: 2.00991	Sterimol/B2: 2.92709	Sterimol/B3: 2.99249
Sterimol/B4: 11.6902	Sterimol/L: 17.9763

Surface and Volume Properties
Accessible surface: 666.82	Positive charged surface: 420.406	Negative charged surface: 246.413	Volume: 364.125
Hydrophobic surface: 595.759	Hydrophilic surface: 71.061

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.