MMsINC Database Search


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MMsINC code: MMs00796157

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1ccccc1C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H19N3O2/c1-22-15-7-3-2-6-14(15)17(21)20-12-10-19(11-13-20)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.555 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.39911	SlogP: 2.0526	Reactive groups: 0

Topological Properties
Globularity: 0.157964	Sterimol/B1: 2.50939	Sterimol/B2: 4.26362	Sterimol/B3: 4.94989
Sterimol/B4: 7.4777	Sterimol/L: 15.0027

Surface and Volume Properties
Accessible surface: 544.678	Positive charged surface: 401.962	Negative charged surface: 142.716	Volume: 291.75
Hydrophobic surface: 490.558	Hydrophilic surface: 54.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.