MMsINC Database Search


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MMsINC code: MMs00279696

Type: Ionized
Formula: C₁₇H₂₂N₃O₃+

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H21N3O3/c21-17(18-7-4-8-20-9-11-22-12-10-20)15-13-16(23-19-15)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5529 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.09221	SlogP: 0.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0373434	Sterimol/B1: 3.14253	Sterimol/B2: 3.87887	Sterimol/B3: 4.00193
Sterimol/B4: 5.38681	Sterimol/L: 20.3484

Surface and Volume Properties
Accessible surface: 602.452	Positive charged surface: 423.665	Negative charged surface: 178.787	Volume: 313.5
Hydrophobic surface: 485.03	Hydrophilic surface: 117.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00279695
ASINEX-ZINC02863629