MMsINC Database Search


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MMsINC code: MMs02285017

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CCN1C(=O)CC(NC1=O)c1ccccc1

InChI:

InChI=1/C16H21N3O3/c20-15-12-14(13-4-2-1-3-5-13)17-16(21)19(15)7-6-18-8-10-22-11-9-18/h1-5,14H,6-12H2,(H,17,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0172 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -1.84929	SlogP: -0.3198	Reactive groups: 0

Topological Properties
Globularity: 0.0805418	Sterimol/B1: 2.37587	Sterimol/B2: 3.77575	Sterimol/B3: 4.05186
Sterimol/B4: 6.10082	Sterimol/L: 16.3575

Surface and Volume Properties
Accessible surface: 553.545	Positive charged surface: 393.205	Negative charged surface: 160.34	Volume: 295.875
Hydrophobic surface: 426.759	Hydrophilic surface: 126.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02285016
NCID-ZINC01643606