MMsINC Database Search


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MMsINC code: MMs02144989

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1n(nc(c1)C1CC1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C17H21N3O/c1-17(2,3)20-15(11-14(19-20)12-9-10-12)18-16(21)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1125 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.5927	SlogP: 4.0793	Reactive groups: 0

Topological Properties
Globularity: 0.0620396	Sterimol/B1: 2.41763	Sterimol/B2: 2.95879	Sterimol/B3: 4.81589
Sterimol/B4: 8.34529	Sterimol/L: 15.2455

Surface and Volume Properties
Accessible surface: 548.38	Positive charged surface: 324.753	Negative charged surface: 223.627	Volume: 295.125
Hydrophobic surface: 412.784	Hydrophilic surface: 135.596

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.