MMsINC Database Search


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MMsINC code: MMs00711559

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H17N3O3/c21-17(13-4-5-14-15(11-13)23-12-22-14)20-9-7-19(8-10-20)16-3-1-2-6-18-16/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.216 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.30383	SlogP: 1.7727	Reactive groups: 0

Topological Properties
Globularity: 0.0696564	Sterimol/B1: 3.16123	Sterimol/B2: 4.15561	Sterimol/B3: 4.17392
Sterimol/B4: 5.18432	Sterimol/L: 16.4238

Surface and Volume Properties
Accessible surface: 539.993	Positive charged surface: 385.534	Negative charged surface: 154.459	Volume: 289.75
Hydrophobic surface: 429.434	Hydrophilic surface: 110.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.