MMsINC Database Search


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MMsINC code: MMs00437893

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.505 kcal/mol

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

Topological Properties
Globularity: 0.073925	Sterimol/B1: 2.38174	Sterimol/B2: 2.52727	Sterimol/B3: 4.96005
Sterimol/B4: 7.06704	Sterimol/L: 16.2867

Surface and Volume Properties
Accessible surface: 547.873	Positive charged surface: 399.085	Negative charged surface: 148.788	Volume: 290.25
Hydrophobic surface: 482.672	Hydrophilic surface: 65.201

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.