MMsINC Database Search


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MMsINC code: MMs01122886

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H25N3O/c1-15(2)17(4)23-22(26)21-14-20(18-10-6-5-7-11-18)24-25(21)19-12-8-9-16(3)13-19/h5-15,17H,1-4H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.112 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.7649	SlogP: 4.62202	Reactive groups: 0

Topological Properties
Globularity: 0.0855289	Sterimol/B1: 2.43364	Sterimol/B2: 2.56931	Sterimol/B3: 5.05112
Sterimol/B4: 12.3102	Sterimol/L: 15.8354

Surface and Volume Properties
Accessible surface: 652.193	Positive charged surface: 387.392	Negative charged surface: 264.801	Volume: 363.375
Hydrophobic surface: 555.527	Hydrophilic surface: 96.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.