MMsINC Database Search


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MMsINC code: MMs01196193

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CC(C)C)c1n(nc(c1)C)C

InChI:

InChI=1/C17H23N3O/c1-13(2)11-20(12-15-8-6-5-7-9-15)17(21)16-10-14(3)18-19(16)4/h5-10,13H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7823 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.72003	SlogP: 3.65252	Reactive groups: 0

Topological Properties
Globularity: 0.189673	Sterimol/B1: 2.5484	Sterimol/B2: 5.33202	Sterimol/B3: 5.36277
Sterimol/B4: 5.78079	Sterimol/L: 14.0454

Surface and Volume Properties
Accessible surface: 533.507	Positive charged surface: 354.348	Negative charged surface: 179.159	Volume: 298.375
Hydrophobic surface: 454.263	Hydrophilic surface: 79.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.