MMsINC Database Search


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MMsINC code: MMs01686037

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(Nc1cc2CCCc2cc1)c1n(nc(c1)C1CC1)-c1ccccc1

InChI:

InChI=1/C22H21N3O/c26-22(23-18-12-11-15-5-4-6-17(15)13-18)21-14-20(16-9-10-16)24-25(21)19-7-2-1-3-8-19/h1-3,7-8,11-14,16H,4-6,9-10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.323 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.63761	SlogP: 4.49064	Reactive groups: 0

Topological Properties
Globularity: 0.0530919	Sterimol/B1: 2.55447	Sterimol/B2: 3.31006	Sterimol/B3: 3.67492
Sterimol/B4: 11.0174	Sterimol/L: 16.3795

Surface and Volume Properties
Accessible surface: 636.71	Positive charged surface: 388.52	Negative charged surface: 248.19	Volume: 344.875
Hydrophobic surface: 546.941	Hydrophilic surface: 89.769

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.