MMsINC Database Search


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MMsINC code: MMs01643854

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H19N3O2/c21-17(14-22-16-8-4-5-9-18-16)20-12-10-19(11-13-20)15-6-2-1-3-7-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.78 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.42555	SlogP: 1.8092	Reactive groups: 0

Topological Properties
Globularity: 0.0439267	Sterimol/B1: 2.57341	Sterimol/B2: 3.27838	Sterimol/B3: 4.70013
Sterimol/B4: 5.65544	Sterimol/L: 18.0052

Surface and Volume Properties
Accessible surface: 557.623	Positive charged surface: 378.088	Negative charged surface: 179.535	Volume: 292.875
Hydrophobic surface: 489.381	Hydrophilic surface: 68.242

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.