MMsINC Database Search


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MMsINC code: MMs00586047

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H25N3O/c1-22(2,3)17-10-8-16(9-11-17)20-23-19-7-5-4-6-18(19)21(24-20)25-12-14-26-15-13-25/h4-11H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.784 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -7.36981	SlogP: 4.4309	Reactive groups: 0

Topological Properties
Globularity: 0.055166	Sterimol/B1: 2.37531	Sterimol/B2: 4.87342	Sterimol/B3: 5.7706
Sterimol/B4: 6.27241	Sterimol/L: 15.7693

Surface and Volume Properties
Accessible surface: 622.799	Positive charged surface: 427.337	Negative charged surface: 186.657	Volume: 355.125
Hydrophobic surface: 524.403	Hydrophilic surface: 98.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.