MMsINC Database Search


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MMsINC code: MMs00394251

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NCCNc1nc2c(cc1C)cc(cc2)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7345 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.299	SlogP: 3.03574	Reactive groups: 0

Topological Properties
Globularity: 0.0165233	Sterimol/B1: 2.73331	Sterimol/B2: 3.07878	Sterimol/B3: 3.28066
Sterimol/B4: 7.36416	Sterimol/L: 18.6102

Surface and Volume Properties
Accessible surface: 589.835	Positive charged surface: 397.833	Negative charged surface: 186.691	Volume: 298.75
Hydrophobic surface: 479.917	Hydrophilic surface: 109.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.