MMsINC Database Search


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MMsINC code: MMs00343497

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C16H23N3O3/c1-12-4-3-5-14(13(12)2)18-16(21)15(20)17-6-7-19-8-10-22-11-9-19/h3-5H,6-11H2,1-2H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.371 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.5833	SlogP: 0.69034	Reactive groups: 0

Topological Properties
Globularity: 0.0264961	Sterimol/B1: 3.04782	Sterimol/B2: 3.42934	Sterimol/B3: 3.87049
Sterimol/B4: 5.33896	Sterimol/L: 19.0894

Surface and Volume Properties
Accessible surface: 578.37	Positive charged surface: 422.096	Negative charged surface: 156.274	Volume: 301
Hydrophobic surface: 473.409	Hydrophilic surface: 104.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00343498
ASINEX-ZINC04498347