MMsINC Database Search


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MMsINC code: MMs01801996

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O1CC[NH+](CC1)CCN1C(=O)C(NC1=O)Cc1ccccc1

InChI:

InChI=1/C16H21N3O3/c20-15-14(12-13-4-2-1-3-5-13)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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0754 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.02884	SlogP: -0.93543	Reactive groups: 0

Topological Properties
Globularity: 0.0513856	Sterimol/B1: 3.1339	Sterimol/B2: 3.70726	Sterimol/B3: 3.93322
Sterimol/B4: 4.08431	Sterimol/L: 18.0003

Surface and Volume Properties
Accessible surface: 566.4	Positive charged surface: 403.749	Negative charged surface: 162.652	Volume: 297.875
Hydrophobic surface: 432.323	Hydrophilic surface: 134.077

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

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Parent related molecule:

MMs01801995
IBS-ZINC02204733